5-(2-chlorophenyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C25H27ClN6O — CID 150453611

IUPAC5-(2-chlorophenyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1nc(Nc2ccc(CN3CCN(C)CC3)cc2)nc2[nH]cc(-c3ccccc3Cl)c12
InChIInChI=1S/C25H27ClN6O/c1-31-11-13-32(14-12-31)16-17-7-9-18(10-8-17)28-25-29-23-22(24(30-25)33-2)20(15-27-23)19-5-3-4-6-21(19)26/h3-10,15H,11-14,16H2,1-2H3,(H2,27,28,29,30)
InChIKeyHOIBJSHJRQULFL-UHFFFAOYSA-N
MW462.99 g/mol
LogP4.78
Rot. Bonds6

About 5-(2-chlorophenyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

5-(2-chlorophenyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 150453611) has the molecular formula C25H27ClN6O and a molecular weight of 462.99 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name5-(2-chlorophenyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID150453611
Molecular FormulaC25H27ClN6O
Molecular Weight462.99 g/mol
Exact Mass462.19
IUPAC Name5-(2-chlorophenyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1nc(Nc2ccc(CN3CCN(C)CC3)cc2)nc2[nH]cc(-c3ccccc3Cl)c12
InChIInChI=1S/C25H27ClN6O/c1-31-11-13-32(14-12-31)16-17-7-9-18(10-8-17)28-25-29-23-22(24(30-25)33-2)20(15-27-23)19-5-3-4-6-21(19)26/h3-10,15H,11-14,16H2,1-2H3,(H2,27,28,29,30)
InChIKeyHOIBJSHJRQULFL-UHFFFAOYSA-N
XLogP4.78
TPSA69.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.99
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 5-(2-chlorophenyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 150453611) is 5-(2-chlorophenyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 5-(2-chlorophenyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 5-(2-chlorophenyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is COc1nc(Nc2ccc(CN3CCN(C)CC3)cc2)nc2[nH]cc(-c3ccccc3Cl)c12.
What is the InChIKey of 5-(2-chlorophenyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is HOIBJSHJRQULFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O/c1-31-11-13-32(14-12-31)16-17-7-9-18(10-8-17)28-25-29-23-22(24(30-25)33-2)20(15-27-23)19-5-3-4-6-21(19)26/h3-10,15H,11-14,16H2,1-2H3,(H2,27,28,29,30).
What are the key properties of 5-(2-chlorophenyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
5-(2-chlorophenyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 462.99 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 150453611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).