2-chloro-6-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-3-propyl-5H-pyrrolo[2,3-d]pyrimidin-4-one;6-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-3-propyl-5H-pyrrolo[2,3-d]pyrimidin-4-one

C38H33ClF4N10O2 — CID 159570044

IUPAC2-chloro-6-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-3-propyl-5H-pyrrolo[2,3-d]pyrimidin-4-one;6-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-3-propyl-5H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCCCn1c(Cl)nc2c(c1=O)CC(c1cnn(Cc3cccc(F)c3F)c1)=N2.CCCn1cnc2c(c1=O)CC(c1cnn(Cc3cccc(F)c3F)c1)=N2
InChIInChI=1S/C19H16ClF2N5O.C19H17F2N5O/c1-2-6-27-18(28)13-7-15(24-17(13)25-19(27)20)12-8-23-26(10-12)9-11-4-3-5-14(21)16(11)22;1-2-6-25-11-22-18-14(19(25)27)7-16(24-18)13-8-23-26(10-13)9-12-4-3-5-15(20)17(12)21/h3-5,8,10H,2,6-7,9H2,1H3;3-5,8,10-11H,2,6-7,9H2,1H3
InChIKeyMHRSXSMSAQUNQX-UHFFFAOYSA-N
MW773.20 g/mol
LogP6.36
Rot. Bonds10

About 2-chloro-6-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-3-propyl-5H-pyrrolo[2,3-d]pyrimidin-4-one;6-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-3-propyl-5H-pyrrolo[2,3-d]pyrimidin-4-one

2-chloro-6-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-3-propyl-5H-pyrrolo[2,3-d]pyrimidin-4-one;6-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-3-propyl-5H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 159570044) has the molecular formula C38H33ClF4N10O2 and a molecular weight of 773.20 g/mol. Its IUPAC name is 2-chloro-6-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-3-propyl-5H-pyrrolo[2,3-d]pyrimidin-4-one;6-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-3-propyl-5H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-chloro-6-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-3-propyl-5H-pyrrolo[2,3-d]pyrimidin-4-one;6-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-3-propyl-5H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID159570044
Molecular FormulaC38H33ClF4N10O2
Molecular Weight773.20 g/mol
Exact Mass772.24
IUPAC Name2-chloro-6-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-3-propyl-5H-pyrrolo[2,3-d]pyrimidin-4-one;6-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-3-propyl-5H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCCCn1c(Cl)nc2c(c1=O)CC(c1cnn(Cc3cccc(F)c3F)c1)=N2.CCCn1cnc2c(c1=O)CC(c1cnn(Cc3cccc(F)c3F)c1)=N2
InChIInChI=1S/C19H16ClF2N5O.C19H17F2N5O/c1-2-6-27-18(28)13-7-15(24-17(13)25-19(27)20)12-8-23-26(10-12)9-11-4-3-5-14(21)16(11)22;1-2-6-25-11-22-18-14(19(25)27)7-16(24-18)13-8-23-26(10-13)9-12-4-3-5-15(20)17(12)21/h3-5,8,10H,2,6-7,9H2,1H3;3-5,8,10-11H,2,6-7,9H2,1H3
InChIKeyMHRSXSMSAQUNQX-UHFFFAOYSA-N
XLogP6.36
TPSA130.14 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.20
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2-chloro-6-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-3-propyl-5H-pyrrolo[2,3-d]pyrimidin-4-one;6-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-3-propyl-5H-pyrrolo[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-3-propyl-5H-pyrrolo[2,3-d]pyrimidin-4-one;6-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-3-propyl-5H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-chloro-6-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-3-propyl-5H-pyrrolo[2,3-d]pyrimidin-4-one;6-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-3-propyl-5H-pyrrolo[2,3-d]pyrimidin-4-one (CID 159570044) is 2-chloro-6-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-3-propyl-5H-pyrrolo[2,3-d]pyrimidin-4-one;6-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-3-propyl-5H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-chloro-6-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-3-propyl-5H-pyrrolo[2,3-d]pyrimidin-4-one;6-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-3-propyl-5H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-chloro-6-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-3-propyl-5H-pyrrolo[2,3-d]pyrimidin-4-one;6-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-3-propyl-5H-pyrrolo[2,3-d]pyrimidin-4-one is CCCn1c(Cl)nc2c(c1=O)CC(c1cnn(Cc3cccc(F)c3F)c1)=N2.CCCn1cnc2c(c1=O)CC(c1cnn(Cc3cccc(F)c3F)c1)=N2.
What is the InChIKey of 2-chloro-6-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-3-propyl-5H-pyrrolo[2,3-d]pyrimidin-4-one;6-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-3-propyl-5H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is MHRSXSMSAQUNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2N5O.C19H17F2N5O/c1-2-6-27-18(28)13-7-15(24-17(13)25-19(27)20)12-8-23-26(10-12)9-11-4-3-5-14(21)16(11)22;1-2-6-25-11-22-18-14(19(25)27)7-16(24-18)13-8-23-26(10-13)9-12-4-3-5-15(20)17(12)21/h3-5,8,10H,2,6-7,9H2,1H3;3-5,8,10-11H,2,6-7,9H2,1H3.
What are the key properties of 2-chloro-6-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-3-propyl-5H-pyrrolo[2,3-d]pyrimidin-4-one;6-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-3-propyl-5H-pyrrolo[2,3-d]pyrimidin-4-one?
2-chloro-6-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-3-propyl-5H-pyrrolo[2,3-d]pyrimidin-4-one;6-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-3-propyl-5H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 773.20 g/mol, XLogP of 6.36, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-3-propyl-5H-pyrrolo[2,3-d]pyrimidin-4-one;6-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-3-propyl-5H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 159570044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).