(2R)-N-[(1S)-1-[3-chloro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-hydroxyethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide

C32H38Cl2N8O4 — CID 129077397

IUPAC(2R)-N-[(1S)-1-[3-chloro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-hydroxyethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide
SMILESC[C@H](C(=O)N[C@H](CO)c1nc(N2CCN(C)CC2)ccc1Cl)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
InChIInChI=1S/C32H38Cl2N8O4/c1-19(30(44)37-26(18-43)29-24(33)5-6-27(38-29)41-11-9-40(2)10-12-41)42-17-21-4-3-20(15-23(21)31(42)45)28-25(34)16-35-32(39-28)36-22-7-13-46-14-8-22/h3-6,15-16,19,22,26,43H,7-14,17-18H2,1-2H3,(H,37,44)(H,35,36,39)/t19-,26-/m1/s1
InChIKeyRRKOFKIKYBICOT-NIYFSFCBSA-N
MW669.61 g/mol
LogP3.38
Rot. Bonds9

About (2R)-N-[(1S)-1-[3-chloro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-hydroxyethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide

(2R)-N-[(1S)-1-[3-chloro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-hydroxyethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide (PubChem CID 129077397) has the molecular formula C32H38Cl2N8O4 and a molecular weight of 669.61 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-[3-chloro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-hydroxyethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-[3-chloro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-hydroxyethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide
PubChem CID129077397
Molecular FormulaC32H38Cl2N8O4
Molecular Weight669.61 g/mol
Exact Mass668.24
IUPAC Name(2R)-N-[(1S)-1-[3-chloro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-hydroxyethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide
SMILESC[C@H](C(=O)N[C@H](CO)c1nc(N2CCN(C)CC2)ccc1Cl)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
InChIInChI=1S/C32H38Cl2N8O4/c1-19(30(44)37-26(18-43)29-24(33)5-6-27(38-29)41-11-9-40(2)10-12-41)42-17-21-4-3-20(15-23(21)31(42)45)28-25(34)16-35-32(39-28)36-22-7-13-46-14-8-22/h3-6,15-16,19,22,26,43H,7-14,17-18H2,1-2H3,(H,37,44)(H,35,36,39)/t19-,26-/m1/s1
InChIKeyRRKOFKIKYBICOT-NIYFSFCBSA-N
XLogP3.38
TPSA136.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.61
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2R)-N-[(1S)-1-[3-chloro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-hydroxyethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-[3-chloro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-hydroxyethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide?
The IUPAC name of (2R)-N-[(1S)-1-[3-chloro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-hydroxyethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide (CID 129077397) is (2R)-N-[(1S)-1-[3-chloro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-hydroxyethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide.
What is the SMILES notation for (2R)-N-[(1S)-1-[3-chloro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-hydroxyethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide?
The canonical SMILES for (2R)-N-[(1S)-1-[3-chloro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-hydroxyethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide is C[C@H](C(=O)N[C@H](CO)c1nc(N2CCN(C)CC2)ccc1Cl)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O.
What is the InChIKey of (2R)-N-[(1S)-1-[3-chloro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-hydroxyethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide?
The InChIKey is RRKOFKIKYBICOT-NIYFSFCBSA-N. The full InChI is InChI=1S/C32H38Cl2N8O4/c1-19(30(44)37-26(18-43)29-24(33)5-6-27(38-29)41-11-9-40(2)10-12-41)42-17-21-4-3-20(15-23(21)31(42)45)28-25(34)16-35-32(39-28)36-22-7-13-46-14-8-22/h3-6,15-16,19,22,26,43H,7-14,17-18H2,1-2H3,(H,37,44)(H,35,36,39)/t19-,26-/m1/s1.
What are the key properties of (2R)-N-[(1S)-1-[3-chloro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-hydroxyethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide?
(2R)-N-[(1S)-1-[3-chloro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-hydroxyethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide has a molecular weight of 669.61 g/mol, XLogP of 3.38, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-[3-chloro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-hydroxyethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide is sourced from PubChem (CID 129077397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).