1-[4-[4-amino-8-(1-methylpyrazol-4-yl)pyrrolo[1,2-a]pyrimidin-3-yl]phenyl]-3-(3-chlorophenyl)urea

C24H20ClN7O — CID 44560804

IUPAC1-[4-[4-amino-8-(1-methylpyrazol-4-yl)pyrrolo[1,2-a]pyrimidin-3-yl]phenyl]-3-(3-chlorophenyl)urea
SMILESCn1cc(-c2ccn3c(N)c(-c4ccc(NC(=O)Nc5cccc(Cl)c5)cc4)cnc23)cn1
InChIInChI=1S/C24H20ClN7O/c1-31-14-16(12-28-31)20-9-10-32-22(26)21(13-27-23(20)32)15-5-7-18(8-6-15)29-24(33)30-19-4-2-3-17(25)11-19/h2-14H,26H2,1H3,(H2,29,30,33)
InChIKeyAXMYMBSUHVYPRA-UHFFFAOYSA-N
MW457.93 g/mol
LogP5.28
Rot. Bonds4

About 1-[4-[4-amino-8-(1-methylpyrazol-4-yl)pyrrolo[1,2-a]pyrimidin-3-yl]phenyl]-3-(3-chlorophenyl)urea

1-[4-[4-amino-8-(1-methylpyrazol-4-yl)pyrrolo[1,2-a]pyrimidin-3-yl]phenyl]-3-(3-chlorophenyl)urea (PubChem CID 44560804) has the molecular formula C24H20ClN7O and a molecular weight of 457.93 g/mol. Its IUPAC name is 1-[4-[4-amino-8-(1-methylpyrazol-4-yl)pyrrolo[1,2-a]pyrimidin-3-yl]phenyl]-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-8-(1-methylpyrazol-4-yl)pyrrolo[1,2-a]pyrimidin-3-yl]phenyl]-3-(3-chlorophenyl)urea
PubChem CID44560804
Molecular FormulaC24H20ClN7O
Molecular Weight457.93 g/mol
Exact Mass457.14
IUPAC Name1-[4-[4-amino-8-(1-methylpyrazol-4-yl)pyrrolo[1,2-a]pyrimidin-3-yl]phenyl]-3-(3-chlorophenyl)urea
SMILESCn1cc(-c2ccn3c(N)c(-c4ccc(NC(=O)Nc5cccc(Cl)c5)cc4)cnc23)cn1
InChIInChI=1S/C24H20ClN7O/c1-31-14-16(12-28-31)20-9-10-32-22(26)21(13-27-23(20)32)15-5-7-18(8-6-15)29-24(33)30-19-4-2-3-17(25)11-19/h2-14H,26H2,1H3,(H2,29,30,33)
InChIKeyAXMYMBSUHVYPRA-UHFFFAOYSA-N
XLogP5.28
TPSA102.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.93
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

CID 46885626
CID 46885626
CID 223753
CID 223753
CID 6419789
CID 6419789
CID 11603296
CID 11603296
CID 44560803
CID 44560803
CID 118540075
CID 118540075
CID 3804160
CID 3804160
CID 24971415
CID 24971415
CID 24894620
CID 24894620
CID 44526805
CID 44526805
CID 46866505
CID 46866505
CID 1835852
CID 1835852

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-8-(1-methylpyrazol-4-yl)pyrrolo[1,2-a]pyrimidin-3-yl]phenyl]-3-(3-chlorophenyl)urea?
The IUPAC name of 1-[4-[4-amino-8-(1-methylpyrazol-4-yl)pyrrolo[1,2-a]pyrimidin-3-yl]phenyl]-3-(3-chlorophenyl)urea (CID 44560804) is 1-[4-[4-amino-8-(1-methylpyrazol-4-yl)pyrrolo[1,2-a]pyrimidin-3-yl]phenyl]-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-[4-[4-amino-8-(1-methylpyrazol-4-yl)pyrrolo[1,2-a]pyrimidin-3-yl]phenyl]-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-[4-[4-amino-8-(1-methylpyrazol-4-yl)pyrrolo[1,2-a]pyrimidin-3-yl]phenyl]-3-(3-chlorophenyl)urea is Cn1cc(-c2ccn3c(N)c(-c4ccc(NC(=O)Nc5cccc(Cl)c5)cc4)cnc23)cn1.
What is the InChIKey of 1-[4-[4-amino-8-(1-methylpyrazol-4-yl)pyrrolo[1,2-a]pyrimidin-3-yl]phenyl]-3-(3-chlorophenyl)urea?
The InChIKey is AXMYMBSUHVYPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN7O/c1-31-14-16(12-28-31)20-9-10-32-22(26)21(13-27-23(20)32)15-5-7-18(8-6-15)29-24(33)30-19-4-2-3-17(25)11-19/h2-14H,26H2,1H3,(H2,29,30,33).
What are the key properties of 1-[4-[4-amino-8-(1-methylpyrazol-4-yl)pyrrolo[1,2-a]pyrimidin-3-yl]phenyl]-3-(3-chlorophenyl)urea?
1-[4-[4-amino-8-(1-methylpyrazol-4-yl)pyrrolo[1,2-a]pyrimidin-3-yl]phenyl]-3-(3-chlorophenyl)urea has a molecular weight of 457.93 g/mol, XLogP of 5.28, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-8-(1-methylpyrazol-4-yl)pyrrolo[1,2-a]pyrimidin-3-yl]phenyl]-3-(3-chlorophenyl)urea is sourced from PubChem (CID 44560804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).