(2R)-N-[(1S)-1-[3-chloro-6-(dimethylamino)-2-pyridinyl]-2-hydroxyethyl]-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide

C30H30Cl2N8O4 — CID 129078445

IUPAC(2R)-N-[(1S)-1-[3-chloro-6-(dimethylamino)-2-pyridinyl]-2-hydroxyethyl]-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide
SMILESCOc1cc(Nc2ncc(Cl)c(-c3ccc4c(c3)C(=O)N([C@H](C)C(=O)N[C@H](CO)c3nc(N(C)C)ccc3Cl)C4)n2)ccn1
InChIInChI=1S/C30H30Cl2N8O4/c1-16(28(42)36-23(15-41)27-21(31)7-8-24(37-27)39(2)3)40-14-18-6-5-17(11-20(18)29(40)43)26-22(32)13-34-30(38-26)35-19-9-10-33-25(12-19)44-4/h5-13,16,23,41H,14-15H2,1-4H3,(H,36,42)(H,33,34,35,38)/t16-,23-/m1/s1
InChIKeyDVXJMXPQEAJWGB-WAIKUNEKSA-N
MW637.53 g/mol
LogP4.25
Rot. Bonds10

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

(2R)-N-[(1S)-1-[3-chloro-6-(dimethylamino)-2-pyridinyl]-2-hydroxyethyl]-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide (PubChem CID 129078445) has the molecular formula C30H30Cl2N8O4 and a molecular weight of 637.53 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-[3-chloro-6-(dimethylamino)-2-pyridinyl]-2-hydroxyethyl]-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-[3-chloro-6-(dimethylamino)-2-pyridinyl]-2-hydroxyethyl]-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide
PubChem CID129078445
Molecular FormulaC30H30Cl2N8O4
Molecular Weight637.53 g/mol
Exact Mass636.18
IUPAC Name(2R)-N-[(1S)-1-[3-chloro-6-(dimethylamino)-2-pyridinyl]-2-hydroxyethyl]-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide
SMILESCOc1cc(Nc2ncc(Cl)c(-c3ccc4c(c3)C(=O)N([C@H](C)C(=O)N[C@H](CO)c3nc(N(C)C)ccc3Cl)C4)n2)ccn1
InChIInChI=1S/C30H30Cl2N8O4/c1-16(28(42)36-23(15-41)27-21(31)7-8-24(37-27)39(2)3)40-14-18-6-5-17(11-20(18)29(40)43)26-22(32)13-34-30(38-26)35-19-9-10-33-25(12-19)44-4/h5-13,16,23,41H,14-15H2,1-4H3,(H,36,42)(H,33,34,35,38)/t16-,23-/m1/s1
InChIKeyDVXJMXPQEAJWGB-WAIKUNEKSA-N
XLogP4.25
TPSA145.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.53
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2R)-N-[(1S)-1-[3-chloro-6-(dimethylamino)-2-pyridinyl]-2-hydroxyethyl]-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]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-(dimethylamino)-2-pyridinyl]-2-hydroxyethyl]-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide?
The IUPAC name of (2R)-N-[(1S)-1-[3-chloro-6-(dimethylamino)-2-pyridinyl]-2-hydroxyethyl]-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide (CID 129078445) is (2R)-N-[(1S)-1-[3-chloro-6-(dimethylamino)-2-pyridinyl]-2-hydroxyethyl]-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide.
What is the SMILES notation for (2R)-N-[(1S)-1-[3-chloro-6-(dimethylamino)-2-pyridinyl]-2-hydroxyethyl]-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide?
The canonical SMILES for (2R)-N-[(1S)-1-[3-chloro-6-(dimethylamino)-2-pyridinyl]-2-hydroxyethyl]-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide is COc1cc(Nc2ncc(Cl)c(-c3ccc4c(c3)C(=O)N([C@H](C)C(=O)N[C@H](CO)c3nc(N(C)C)ccc3Cl)C4)n2)ccn1.
What is the InChIKey of (2R)-N-[(1S)-1-[3-chloro-6-(dimethylamino)-2-pyridinyl]-2-hydroxyethyl]-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide?
The InChIKey is DVXJMXPQEAJWGB-WAIKUNEKSA-N. The full InChI is InChI=1S/C30H30Cl2N8O4/c1-16(28(42)36-23(15-41)27-21(31)7-8-24(37-27)39(2)3)40-14-18-6-5-17(11-20(18)29(40)43)26-22(32)13-34-30(38-26)35-19-9-10-33-25(12-19)44-4/h5-13,16,23,41H,14-15H2,1-4H3,(H,36,42)(H,33,34,35,38)/t16-,23-/m1/s1.
What are the key properties of (2R)-N-[(1S)-1-[3-chloro-6-(dimethylamino)-2-pyridinyl]-2-hydroxyethyl]-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide?
(2R)-N-[(1S)-1-[3-chloro-6-(dimethylamino)-2-pyridinyl]-2-hydroxyethyl]-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide has a molecular weight of 637.53 g/mol, XLogP of 4.25, 10 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-(dimethylamino)-2-pyridinyl]-2-hydroxyethyl]-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide is sourced from PubChem (CID 129078445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).