2-[(1R)-5-[5-chloro-2-[(Z)-[2-imino-1-(2-methylhydrazinyl)ethylidene]amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(dimethylamino)-4-pyridinyl]-2-hydroxyethyl]acetamide

C27H31ClN10O3 — CID 129077409

IUPAC2-[(1R)-5-[5-chloro-2-[(Z)-[2-imino-1-(2-methylhydrazinyl)ethylidene]amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(dimethylamino)-4-pyridinyl]-2-hydroxyethyl]acetamide
SMILES[H]/N=C/C(=N/c1ncc(Cl)c(-c2ccc3c(c2)C(=O)N(CC(=O)N[C@H](CO)c2ccnc(N(C)C)c2)[C@@H]3C)n1)NNC
InChIInChI=1S/C27H31ClN10O3/c1-15-18-6-5-17(25-20(28)12-32-27(35-25)34-22(11-29)36-30-2)9-19(18)26(41)38(15)13-24(40)33-21(14-39)16-7-8-31-23(10-16)37(3)4/h5-12,15,21,29-30,39H,13-14H2,1-4H3,(H,33,40)(H,32,34,35,36)/b29-11+/t15-,21-/m1/s1
InChIKeyMKNAGEYBWHIMCX-GOQHNFFZSA-N
MW579.07 g/mol
LogP2.03
Rot. Bonds10

About 2-[(1R)-5-[5-chloro-2-[(Z)-[2-imino-1-(2-methylhydrazinyl)ethylidene]amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(dimethylamino)-4-pyridinyl]-2-hydroxyethyl]acetamide

2-[(1R)-5-[5-chloro-2-[(Z)-[2-imino-1-(2-methylhydrazinyl)ethylidene]amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(dimethylamino)-4-pyridinyl]-2-hydroxyethyl]acetamide (PubChem CID 129077409) has the molecular formula C27H31ClN10O3 and a molecular weight of 579.07 g/mol. Its IUPAC name is 2-[(1R)-5-[5-chloro-2-[(Z)-[2-imino-1-(2-methylhydrazinyl)ethylidene]amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(dimethylamino)-4-pyridinyl]-2-hydroxyethyl]acetamide.

Molecular Properties

Compound Name2-[(1R)-5-[5-chloro-2-[(Z)-[2-imino-1-(2-methylhydrazinyl)ethylidene]amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(dimethylamino)-4-pyridinyl]-2-hydroxyethyl]acetamide
PubChem CID129077409
Molecular FormulaC27H31ClN10O3
Molecular Weight579.07 g/mol
Exact Mass578.23
IUPAC Name2-[(1R)-5-[5-chloro-2-[(Z)-[2-imino-1-(2-methylhydrazinyl)ethylidene]amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(dimethylamino)-4-pyridinyl]-2-hydroxyethyl]acetamide
SMILES[H]/N=C/C(=N/c1ncc(Cl)c(-c2ccc3c(c2)C(=O)N(CC(=O)N[C@H](CO)c2ccnc(N(C)C)c2)[C@@H]3C)n1)NNC
InChIInChI=1S/C27H31ClN10O3/c1-15-18-6-5-17(25-20(28)12-32-27(35-25)34-22(11-29)36-30-2)9-19(18)26(41)38(15)13-24(40)33-21(14-39)16-7-8-31-23(10-16)37(3)4/h5-12,15,21,29-30,39H,13-14H2,1-4H3,(H,33,40)(H,32,34,35,36)/b29-11+/t15-,21-/m1/s1
InChIKeyMKNAGEYBWHIMCX-GOQHNFFZSA-N
XLogP2.03
TPSA171.82 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.07
LogP ≤ 52.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-5-[5-chloro-2-[(Z)-[2-imino-1-(2-methylhydrazinyl)ethylidene]amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(dimethylamino)-4-pyridinyl]-2-hydroxyethyl]acetamide?
The IUPAC name of 2-[(1R)-5-[5-chloro-2-[(Z)-[2-imino-1-(2-methylhydrazinyl)ethylidene]amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(dimethylamino)-4-pyridinyl]-2-hydroxyethyl]acetamide (CID 129077409) is 2-[(1R)-5-[5-chloro-2-[(Z)-[2-imino-1-(2-methylhydrazinyl)ethylidene]amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(dimethylamino)-4-pyridinyl]-2-hydroxyethyl]acetamide.
What is the SMILES notation for 2-[(1R)-5-[5-chloro-2-[(Z)-[2-imino-1-(2-methylhydrazinyl)ethylidene]amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(dimethylamino)-4-pyridinyl]-2-hydroxyethyl]acetamide?
The canonical SMILES for 2-[(1R)-5-[5-chloro-2-[(Z)-[2-imino-1-(2-methylhydrazinyl)ethylidene]amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(dimethylamino)-4-pyridinyl]-2-hydroxyethyl]acetamide is [H]/N=C/C(=N/c1ncc(Cl)c(-c2ccc3c(c2)C(=O)N(CC(=O)N[C@H](CO)c2ccnc(N(C)C)c2)[C@@H]3C)n1)NNC.
What is the InChIKey of 2-[(1R)-5-[5-chloro-2-[(Z)-[2-imino-1-(2-methylhydrazinyl)ethylidene]amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(dimethylamino)-4-pyridinyl]-2-hydroxyethyl]acetamide?
The InChIKey is MKNAGEYBWHIMCX-GOQHNFFZSA-N. The full InChI is InChI=1S/C27H31ClN10O3/c1-15-18-6-5-17(25-20(28)12-32-27(35-25)34-22(11-29)36-30-2)9-19(18)26(41)38(15)13-24(40)33-21(14-39)16-7-8-31-23(10-16)37(3)4/h5-12,15,21,29-30,39H,13-14H2,1-4H3,(H,33,40)(H,32,34,35,36)/b29-11+/t15-,21-/m1/s1.
What are the key properties of 2-[(1R)-5-[5-chloro-2-[(Z)-[2-imino-1-(2-methylhydrazinyl)ethylidene]amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(dimethylamino)-4-pyridinyl]-2-hydroxyethyl]acetamide?
2-[(1R)-5-[5-chloro-2-[(Z)-[2-imino-1-(2-methylhydrazinyl)ethylidene]amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(dimethylamino)-4-pyridinyl]-2-hydroxyethyl]acetamide has a molecular weight of 579.07 g/mol, XLogP of 2.03, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-5-[5-chloro-2-[(Z)-[2-imino-1-(2-methylhydrazinyl)ethylidene]amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(dimethylamino)-4-pyridinyl]-2-hydroxyethyl]acetamide is sourced from PubChem (CID 129077409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).