6-chloro-3-[[4-hydroxy-1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one

C23H23ClN6O3 — CID 134451352

IUPAC6-chloro-3-[[4-hydroxy-1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1cc(C(=O)N2CCC(O)(Cn3cnc4c(cc(Cl)n4-c4ccccc4)c3=O)CC2)cn1
InChIInChI=1S/C23H23ClN6O3/c1-27-13-16(12-26-27)21(31)28-9-7-23(33,8-10-28)14-29-15-25-20-18(22(29)32)11-19(24)30(20)17-5-3-2-4-6-17/h2-6,11-13,15,33H,7-10,14H2,1H3
InChIKeyNZEKXGTUNFWFSN-UHFFFAOYSA-N
MW466.93 g/mol
LogP2.24
Rot. Bonds4

About 6-chloro-3-[[4-hydroxy-1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one

6-chloro-3-[[4-hydroxy-1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 134451352) has the molecular formula C23H23ClN6O3 and a molecular weight of 466.93 g/mol. Its IUPAC name is 6-chloro-3-[[4-hydroxy-1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[[4-hydroxy-1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
PubChem CID134451352
Molecular FormulaC23H23ClN6O3
Molecular Weight466.93 g/mol
Exact Mass466.15
IUPAC Name6-chloro-3-[[4-hydroxy-1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1cc(C(=O)N2CCC(O)(Cn3cnc4c(cc(Cl)n4-c4ccccc4)c3=O)CC2)cn1
InChIInChI=1S/C23H23ClN6O3/c1-27-13-16(12-26-27)21(31)28-9-7-23(33,8-10-28)14-29-15-25-20-18(22(29)32)11-19(24)30(20)17-5-3-2-4-6-17/h2-6,11-13,15,33H,7-10,14H2,1H3
InChIKeyNZEKXGTUNFWFSN-UHFFFAOYSA-N
XLogP2.24
TPSA98.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[4-hydroxy-1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-chloro-3-[[4-hydroxy-1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one (CID 134451352) is 6-chloro-3-[[4-hydroxy-1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[[4-hydroxy-1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[[4-hydroxy-1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one is Cn1cc(C(=O)N2CCC(O)(Cn3cnc4c(cc(Cl)n4-c4ccccc4)c3=O)CC2)cn1.
What is the InChIKey of 6-chloro-3-[[4-hydroxy-1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is NZEKXGTUNFWFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O3/c1-27-13-16(12-26-27)21(31)28-9-7-23(33,8-10-28)14-29-15-25-20-18(22(29)32)11-19(24)30(20)17-5-3-2-4-6-17/h2-6,11-13,15,33H,7-10,14H2,1H3.
What are the key properties of 6-chloro-3-[[4-hydroxy-1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one?
6-chloro-3-[[4-hydroxy-1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 466.93 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[4-hydroxy-1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 134451352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).