N-[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrol-3-yl]-2-methylpropanamide

C24H26ClN7O3 — CID 88942846

IUPACN-[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrol-3-yl]-2-methylpropanamide
SMILESCOc1c(C)cnc(CN2C(=O)/C(=C\c3cc(NC(=O)C(C)C)c[nH]3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C24H26ClN7O3/c1-11(2)22(33)29-15-6-14(27-9-15)7-16-18-20(25)30-24(26)31-21(18)32(23(16)34)10-17-13(4)19(35-5)12(3)8-28-17/h6-9,11,27H,10H2,1-5H3,(H,29,33)(H2,26,30,31)/b16-7-
InChIKeyDKUURFOCPCRCJW-APSNUPSMSA-N
MW495.97 g/mol
LogP3.74
Rot. Bonds6

About N-[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrol-3-yl]-2-methylpropanamide

N-[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrol-3-yl]-2-methylpropanamide (PubChem CID 88942846) has the molecular formula C24H26ClN7O3 and a molecular weight of 495.97 g/mol. Its IUPAC name is N-[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrol-3-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrol-3-yl]-2-methylpropanamide
PubChem CID88942846
Molecular FormulaC24H26ClN7O3
Molecular Weight495.97 g/mol
Exact Mass495.18
IUPAC NameN-[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrol-3-yl]-2-methylpropanamide
SMILESCOc1c(C)cnc(CN2C(=O)/C(=C\c3cc(NC(=O)C(C)C)c[nH]3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C24H26ClN7O3/c1-11(2)22(33)29-15-6-14(27-9-15)7-16-18-20(25)30-24(26)31-21(18)32(23(16)34)10-17-13(4)19(35-5)12(3)8-28-17/h6-9,11,27H,10H2,1-5H3,(H,29,33)(H2,26,30,31)/b16-7-
InChIKeyDKUURFOCPCRCJW-APSNUPSMSA-N
XLogP3.74
TPSA139.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.97
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrol-3-yl]-2-methylpropanamide?
The IUPAC name of N-[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrol-3-yl]-2-methylpropanamide (CID 88942846) is N-[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrol-3-yl]-2-methylpropanamide.
What is the SMILES notation for N-[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrol-3-yl]-2-methylpropanamide?
The canonical SMILES for N-[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrol-3-yl]-2-methylpropanamide is COc1c(C)cnc(CN2C(=O)/C(=C\c3cc(NC(=O)C(C)C)c[nH]3)c3c(Cl)nc(N)nc32)c1C.
What is the InChIKey of N-[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrol-3-yl]-2-methylpropanamide?
The InChIKey is DKUURFOCPCRCJW-APSNUPSMSA-N. The full InChI is InChI=1S/C24H26ClN7O3/c1-11(2)22(33)29-15-6-14(27-9-15)7-16-18-20(25)30-24(26)31-21(18)32(23(16)34)10-17-13(4)19(35-5)12(3)8-28-17/h6-9,11,27H,10H2,1-5H3,(H,29,33)(H2,26,30,31)/b16-7-.
What are the key properties of N-[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrol-3-yl]-2-methylpropanamide?
N-[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrol-3-yl]-2-methylpropanamide has a molecular weight of 495.97 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrol-3-yl]-2-methylpropanamide is sourced from PubChem (CID 88942846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).