(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one

C24H27ClN8O3 — CID 58278252

IUPAC(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1c(C)cnc(CN2C(=O)/C(=C\c3ncc(CN4CCOCC4)[nH]3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C24H27ClN8O3/c1-13-9-27-17(14(2)20(13)35-3)12-33-22-19(21(25)30-24(26)31-22)16(23(33)34)8-18-28-10-15(29-18)11-32-4-6-36-7-5-32/h8-10H,4-7,11-12H2,1-3H3,(H,28,29)(H2,26,30,31)/b16-8-
InChIKeyRDGQXACNUJWAFU-PXNMLYILSA-N
MW510.99 g/mol
LogP2.38
Rot. Bonds6

About (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one

(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58278252) has the molecular formula C24H27ClN8O3 and a molecular weight of 510.99 g/mol. Its IUPAC name is (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58278252
Molecular FormulaC24H27ClN8O3
Molecular Weight510.99 g/mol
Exact Mass510.19
IUPAC Name(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1c(C)cnc(CN2C(=O)/C(=C\c3ncc(CN4CCOCC4)[nH]3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C24H27ClN8O3/c1-13-9-27-17(14(2)20(13)35-3)12-33-22-19(21(25)30-24(26)31-22)16(23(33)34)8-18-28-10-15(29-18)11-32-4-6-36-7-5-32/h8-10H,4-7,11-12H2,1-3H3,(H,28,29)(H2,26,30,31)/b16-8-
InChIKeyRDGQXACNUJWAFU-PXNMLYILSA-N
XLogP2.38
TPSA135.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.99
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one (CID 58278252) is (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one is COc1c(C)cnc(CN2C(=O)/C(=C\c3ncc(CN4CCOCC4)[nH]3)c3c(Cl)nc(N)nc32)c1C.
What is the InChIKey of (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is RDGQXACNUJWAFU-PXNMLYILSA-N. The full InChI is InChI=1S/C24H27ClN8O3/c1-13-9-27-17(14(2)20(13)35-3)12-33-22-19(21(25)30-24(26)31-22)16(23(33)34)8-18-28-10-15(29-18)11-32-4-6-36-7-5-32/h8-10H,4-7,11-12H2,1-3H3,(H,28,29)(H2,26,30,31)/b16-8-.
What are the key properties of (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one?
(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 510.99 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58278252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).