N-[1-(1-benzylpyrazol-4-yl)ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(5-cyclopropyl-2-pyridinyl)-2-hydroxyethyl]acetamide

C60H63Cl2N13O7 — CID 174218925

IUPACN-[1-(1-benzylpyrazol-4-yl)ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(5-cyclopropyl-2-pyridinyl)-2-hydroxyethyl]acetamide
SMILESCC(NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1cnn(Cc2ccccc2)c1.O=C(CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)NC(CO)c1ccc(C2CC2)cn1
InChIInChI=1S/C31H32ClN7O3.C29H31ClN6O4/c1-20(24-14-34-39(18-24)16-21-5-3-2-4-6-21)35-28(40)19-38-17-23-8-7-22(13-26(23)30(38)41)29-27(32)15-33-31(37-29)36-25-9-11-42-12-10-25;30-23-13-32-29(33-21-7-9-40-10-8-21)35-27(23)18-3-4-20-14-36(28(39)22(20)11-18)15-26(38)34-25(16-37)24-6-5-19(12-31-24)17-1-2-17/h2-8,13-15,18,20,25H,9-12,16-17,19H2,1H3,(H,35,40)(H,33,36,37);3-6,11-13,17,21,25,37H,1-2,7-10,14-16H2,(H,34,38)(H,32,33,35)
InChIKeyIDOQABBWFXGXCF-UHFFFAOYSA-N
MW1149.15 g/mol
LogP7.93
Rot. Bonds18

About N-[1-(1-benzylpyrazol-4-yl)ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(5-cyclopropyl-2-pyridinyl)-2-hydroxyethyl]acetamide

N-[1-(1-benzylpyrazol-4-yl)ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(5-cyclopropyl-2-pyridinyl)-2-hydroxyethyl]acetamide (PubChem CID 174218925) has the molecular formula C60H63Cl2N13O7 and a molecular weight of 1149.15 g/mol. Its IUPAC name is N-[1-(1-benzylpyrazol-4-yl)ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(5-cyclopropyl-2-pyridinyl)-2-hydroxyethyl]acetamide.

Molecular Properties

Compound NameN-[1-(1-benzylpyrazol-4-yl)ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(5-cyclopropyl-2-pyridinyl)-2-hydroxyethyl]acetamide
PubChem CID174218925
Molecular FormulaC60H63Cl2N13O7
Molecular Weight1149.15 g/mol
Exact Mass1147.44
IUPAC NameN-[1-(1-benzylpyrazol-4-yl)ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(5-cyclopropyl-2-pyridinyl)-2-hydroxyethyl]acetamide
SMILESCC(NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1cnn(Cc2ccccc2)c1.O=C(CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)NC(CO)c1ccc(C2CC2)cn1
InChIInChI=1S/C31H32ClN7O3.C29H31ClN6O4/c1-20(24-14-34-39(18-24)16-21-5-3-2-4-6-21)35-28(40)19-38-17-23-8-7-22(13-26(23)30(38)41)29-27(32)15-33-31(37-29)36-25-9-11-42-12-10-25;30-23-13-32-29(33-21-7-9-40-10-8-21)35-27(23)18-3-4-20-14-36(28(39)22(20)11-18)15-26(38)34-25(16-37)24-6-5-19(12-31-24)17-1-2-17/h2-8,13-15,18,20,25H,9-12,16-17,19H2,1H3,(H,35,40)(H,33,36,37);3-6,11-13,17,21,25,37H,1-2,7-10,14-16H2,(H,34,38)(H,32,33,35)
InChIKeyIDOQABBWFXGXCF-UHFFFAOYSA-N
XLogP7.93
TPSA243.84 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001149.15
LogP ≤ 57.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze N-[1-(1-benzylpyrazol-4-yl)ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(5-cyclopropyl-2-pyridinyl)-2-hydroxyethyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(6-cyclopropyl-2-pyridinyl)-2-hydroxyethyl]acetamide
CID 137478601
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(4-fluorophenyl)-2-hydroxyethyl]acetamide
CID 137478722
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3,3-difluoro-1-phenylpropyl)acetamide
CID 129078396
tert-butyl N-[(2S)-2-[[2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetyl]amino]-2-phenylethyl]carbamate
CID 129077567
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(1-hydroxy-3,3-dimethylbutan-2-yl)acetamide
CID 129077937
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]acetamide
CID 129078092
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-imidazol-1-ylphenyl)ethyl]acetamide
CID 129078082
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]acetamide
CID 129078040
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-N-methylacetamide
CID 129053384
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetic acid
CID 129053272
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(1,3-dimethylpyrazol-4-yl)propan-2-yl]acetamide
CID 129078327
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]acetamide
CID 129078397

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzylpyrazol-4-yl)ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(5-cyclopropyl-2-pyridinyl)-2-hydroxyethyl]acetamide?
The IUPAC name of N-[1-(1-benzylpyrazol-4-yl)ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(5-cyclopropyl-2-pyridinyl)-2-hydroxyethyl]acetamide (CID 174218925) is N-[1-(1-benzylpyrazol-4-yl)ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(5-cyclopropyl-2-pyridinyl)-2-hydroxyethyl]acetamide.
What is the SMILES notation for N-[1-(1-benzylpyrazol-4-yl)ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(5-cyclopropyl-2-pyridinyl)-2-hydroxyethyl]acetamide?
The canonical SMILES for N-[1-(1-benzylpyrazol-4-yl)ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(5-cyclopropyl-2-pyridinyl)-2-hydroxyethyl]acetamide is CC(NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1cnn(Cc2ccccc2)c1.O=C(CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)NC(CO)c1ccc(C2CC2)cn1.
What is the InChIKey of N-[1-(1-benzylpyrazol-4-yl)ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(5-cyclopropyl-2-pyridinyl)-2-hydroxyethyl]acetamide?
The InChIKey is IDOQABBWFXGXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN7O3.C29H31ClN6O4/c1-20(24-14-34-39(18-24)16-21-5-3-2-4-6-21)35-28(40)19-38-17-23-8-7-22(13-26(23)30(38)41)29-27(32)15-33-31(37-29)36-25-9-11-42-12-10-25;30-23-13-32-29(33-21-7-9-40-10-8-21)35-27(23)18-3-4-20-14-36(28(39)22(20)11-18)15-26(38)34-25(16-37)24-6-5-19(12-31-24)17-1-2-17/h2-8,13-15,18,20,25H,9-12,16-17,19H2,1H3,(H,35,40)(H,33,36,37);3-6,11-13,17,21,25,37H,1-2,7-10,14-16H2,(H,34,38)(H,32,33,35).
What are the key properties of N-[1-(1-benzylpyrazol-4-yl)ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(5-cyclopropyl-2-pyridinyl)-2-hydroxyethyl]acetamide?
N-[1-(1-benzylpyrazol-4-yl)ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(5-cyclopropyl-2-pyridinyl)-2-hydroxyethyl]acetamide has a molecular weight of 1149.15 g/mol, XLogP of 7.93, 18 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzylpyrazol-4-yl)ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(5-cyclopropyl-2-pyridinyl)-2-hydroxyethyl]acetamide is sourced from PubChem (CID 174218925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).