2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-3-hydroxy-N-[(1-hydroxycyclopropyl)-phenylmethyl]propanamide

C30H32ClN5O5 — CID 137478785

IUPAC2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-3-hydroxy-N-[(1-hydroxycyclopropyl)-phenylmethyl]propanamide
SMILESO=C(NC(c1ccccc1)C1(O)CC1)C(CO)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
InChIInChI=1S/C30H32ClN5O5/c31-23-15-32-29(33-21-8-12-41-13-9-21)34-25(23)19-6-7-20-16-36(28(39)22(20)14-19)24(17-37)27(38)35-26(30(40)10-11-30)18-4-2-1-3-5-18/h1-7,14-15,21,24,26,37,40H,8-13,16-17H2,(H,35,38)(H,32,33,34)
InChIKeyFICAGFLEXXCIAU-UHFFFAOYSA-N
MW578.07 g/mol
LogP3.09
Rot. Bonds9

About 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-3-hydroxy-N-[(1-hydroxycyclopropyl)-phenylmethyl]propanamide

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-3-hydroxy-N-[(1-hydroxycyclopropyl)-phenylmethyl]propanamide (PubChem CID 137478785) has the molecular formula C30H32ClN5O5 and a molecular weight of 578.07 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-3-hydroxy-N-[(1-hydroxycyclopropyl)-phenylmethyl]propanamide.

Molecular Properties

Compound Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-3-hydroxy-N-[(1-hydroxycyclopropyl)-phenylmethyl]propanamide
PubChem CID137478785
Molecular FormulaC30H32ClN5O5
Molecular Weight578.07 g/mol
Exact Mass577.21
IUPAC Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-3-hydroxy-N-[(1-hydroxycyclopropyl)-phenylmethyl]propanamide
SMILESO=C(NC(c1ccccc1)C1(O)CC1)C(CO)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
InChIInChI=1S/C30H32ClN5O5/c31-23-15-32-29(33-21-8-12-41-13-9-21)34-25(23)19-6-7-20-16-36(28(39)22(20)14-19)24(17-37)27(38)35-26(30(40)10-11-30)18-4-2-1-3-5-18/h1-7,14-15,21,24,26,37,40H,8-13,16-17H2,(H,35,38)(H,32,33,34)
InChIKeyFICAGFLEXXCIAU-UHFFFAOYSA-N
XLogP3.09
TPSA136.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.07
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-3-hydroxy-N-[(1-hydroxycyclopropyl)-phenylmethyl]propanamide?
The IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-3-hydroxy-N-[(1-hydroxycyclopropyl)-phenylmethyl]propanamide (CID 137478785) is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-3-hydroxy-N-[(1-hydroxycyclopropyl)-phenylmethyl]propanamide.
What is the SMILES notation for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-3-hydroxy-N-[(1-hydroxycyclopropyl)-phenylmethyl]propanamide?
The canonical SMILES for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-3-hydroxy-N-[(1-hydroxycyclopropyl)-phenylmethyl]propanamide is O=C(NC(c1ccccc1)C1(O)CC1)C(CO)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O.
What is the InChIKey of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-3-hydroxy-N-[(1-hydroxycyclopropyl)-phenylmethyl]propanamide?
The InChIKey is FICAGFLEXXCIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O5/c31-23-15-32-29(33-21-8-12-41-13-9-21)34-25(23)19-6-7-20-16-36(28(39)22(20)14-19)24(17-37)27(38)35-26(30(40)10-11-30)18-4-2-1-3-5-18/h1-7,14-15,21,24,26,37,40H,8-13,16-17H2,(H,35,38)(H,32,33,34).
What are the key properties of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-3-hydroxy-N-[(1-hydroxycyclopropyl)-phenylmethyl]propanamide?
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-3-hydroxy-N-[(1-hydroxycyclopropyl)-phenylmethyl]propanamide has a molecular weight of 578.07 g/mol, XLogP of 3.09, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-3-hydroxy-N-[(1-hydroxycyclopropyl)-phenylmethyl]propanamide is sourced from PubChem (CID 137478785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).