1-[(3R)-3-[3-[3-chloro-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]-4-imino-5-methyl-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C29H34ClN7O3 — CID 137242786

IUPAC1-[(3R)-3-[3-[3-chloro-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]-4-imino-5-methyl-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILES[H]/N=C1/c2c(-c3ccc(OCc4ncc(C)c(OC)c4C)c(Cl)c3)nn([C@@H]3CCCN(C(=O)C=C)C3)c2NCN1C
InChIInChI=1S/C29H34ClN7O3/c1-6-24(38)36-11-7-8-20(14-36)37-29-25(28(31)35(4)16-33-29)26(34-37)19-9-10-23(21(30)12-19)40-15-22-18(3)27(39-5)17(2)13-32-22/h6,9-10,12-13,20,31,33H,1,7-8,11,14-16H2,2-5H3/b31-28-/t20-/m1/s1
InChIKeyHVIRVCIOQCDWJS-IAKFAWDUSA-N
MW564.09 g/mol
LogP4.79
Rot. Bonds7

About 1-[(3R)-3-[3-[3-chloro-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]-4-imino-5-methyl-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[3-[3-chloro-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]-4-imino-5-methyl-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 137242786) has the molecular formula C29H34ClN7O3 and a molecular weight of 564.09 g/mol. Its IUPAC name is 1-[(3R)-3-[3-[3-chloro-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]-4-imino-5-methyl-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[3-[3-chloro-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]-4-imino-5-methyl-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID137242786
Molecular FormulaC29H34ClN7O3
Molecular Weight564.09 g/mol
Exact Mass563.24
IUPAC Name1-[(3R)-3-[3-[3-chloro-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]-4-imino-5-methyl-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILES[H]/N=C1/c2c(-c3ccc(OCc4ncc(C)c(OC)c4C)c(Cl)c3)nn([C@@H]3CCCN(C(=O)C=C)C3)c2NCN1C
InChIInChI=1S/C29H34ClN7O3/c1-6-24(38)36-11-7-8-20(14-36)37-29-25(28(31)35(4)16-33-29)26(34-37)19-9-10-23(21(30)12-19)40-15-22-18(3)27(39-5)17(2)13-32-22/h6,9-10,12-13,20,31,33H,1,7-8,11,14-16H2,2-5H3/b31-28-/t20-/m1/s1
InChIKeyHVIRVCIOQCDWJS-IAKFAWDUSA-N
XLogP4.79
TPSA108.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.09
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[3-[3-chloro-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]-4-imino-5-methyl-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[3-[3-chloro-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]-4-imino-5-methyl-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 137242786) is 1-[(3R)-3-[3-[3-chloro-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]-4-imino-5-methyl-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[3-[3-chloro-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]-4-imino-5-methyl-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[3-[3-chloro-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]-4-imino-5-methyl-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is [H]/N=C1/c2c(-c3ccc(OCc4ncc(C)c(OC)c4C)c(Cl)c3)nn([C@@H]3CCCN(C(=O)C=C)C3)c2NCN1C.
What is the InChIKey of 1-[(3R)-3-[3-[3-chloro-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]-4-imino-5-methyl-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is HVIRVCIOQCDWJS-IAKFAWDUSA-N. The full InChI is InChI=1S/C29H34ClN7O3/c1-6-24(38)36-11-7-8-20(14-36)37-29-25(28(31)35(4)16-33-29)26(34-37)19-9-10-23(21(30)12-19)40-15-22-18(3)27(39-5)17(2)13-32-22/h6,9-10,12-13,20,31,33H,1,7-8,11,14-16H2,2-5H3/b31-28-/t20-/m1/s1.
What are the key properties of 1-[(3R)-3-[3-[3-chloro-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]-4-imino-5-methyl-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[3-[3-chloro-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]-4-imino-5-methyl-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 564.09 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[3-[3-chloro-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]-4-imino-5-methyl-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137242786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).