[2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone

C27H32ClN7O — CID 70683482

IUPAC[2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
SMILESCN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)N4CCCC4)n3)cc2)CC1
InChIInChI=1S/C27H32ClN7O/c1-33-14-16-34(17-15-33)19-20-8-10-21(11-9-20)30-27-29-18-23(28)25(32-27)31-24-7-3-2-6-22(24)26(36)35-12-4-5-13-35/h2-3,6-11,18H,4-5,12-17,19H2,1H3,(H2,29,30,31,32)
InChIKeyDCLWKCJKXWHUIN-UHFFFAOYSA-N
MW506.05 g/mol
LogP4.60
Rot. Bonds7

About [2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone

[2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 70683482) has the molecular formula C27H32ClN7O and a molecular weight of 506.05 g/mol. Its IUPAC name is [2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID70683482
Molecular FormulaC27H32ClN7O
Molecular Weight506.05 g/mol
Exact Mass505.24
IUPAC Name[2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
SMILESCN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)N4CCCC4)n3)cc2)CC1
InChIInChI=1S/C27H32ClN7O/c1-33-14-16-34(17-15-33)19-20-8-10-21(11-9-20)30-27-29-18-23(28)25(32-27)31-24-7-3-2-6-22(24)26(36)35-12-4-5-13-35/h2-3,6-11,18H,4-5,12-17,19H2,1H3,(H2,29,30,31,32)
InChIKeyDCLWKCJKXWHUIN-UHFFFAOYSA-N
XLogP4.60
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.05
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone (CID 70683482) is [2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone is CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)N4CCCC4)n3)cc2)CC1.
What is the InChIKey of [2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is DCLWKCJKXWHUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O/c1-33-14-16-34(17-15-33)19-20-8-10-21(11-9-20)30-27-29-18-23(28)25(32-27)31-24-7-3-2-6-22(24)26(36)35-12-4-5-13-35/h2-3,6-11,18H,4-5,12-17,19H2,1H3,(H2,29,30,31,32).
What are the key properties of [2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
[2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 506.05 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 70683482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).