4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine

C28H32ClF2N5O2S — CID 149350340

IUPAC4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine
SMILESCc1cnc(Nc2cc(F)c(N3CCN(C)CC3)c(F)c2)nc1Cc1ccc(Cl)c(CS(=O)(=O)C2(C)CC2)c1
InChIInChI=1S/C28H32ClF2N5O2S/c1-18-16-32-27(33-21-14-23(30)26(24(31)15-21)36-10-8-35(3)9-11-36)34-25(18)13-19-4-5-22(29)20(12-19)17-39(37,38)28(2)6-7-28/h4-5,12,14-16H,6-11,13,17H2,1-3H3,(H,32,33,34)
InChIKeyYFWYOTZZSAXDDQ-UHFFFAOYSA-N
MW576.11 g/mol
LogP5.27
Rot. Bonds8

About 4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine

4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine (PubChem CID 149350340) has the molecular formula C28H32ClF2N5O2S and a molecular weight of 576.11 g/mol. Its IUPAC name is 4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine
PubChem CID149350340
Molecular FormulaC28H32ClF2N5O2S
Molecular Weight576.11 g/mol
Exact Mass575.19
IUPAC Name4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine
SMILESCc1cnc(Nc2cc(F)c(N3CCN(C)CC3)c(F)c2)nc1Cc1ccc(Cl)c(CS(=O)(=O)C2(C)CC2)c1
InChIInChI=1S/C28H32ClF2N5O2S/c1-18-16-32-27(33-21-14-23(30)26(24(31)15-21)36-10-8-35(3)9-11-36)34-25(18)13-19-4-5-22(29)20(12-19)17-39(37,38)28(2)6-7-28/h4-5,12,14-16H,6-11,13,17H2,1-3H3,(H,32,33,34)
InChIKeyYFWYOTZZSAXDDQ-UHFFFAOYSA-N
XLogP5.27
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.11
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine
CID 70681360
4-(4-chlorophenyl)-N-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]pyrimidin-2-amine
CID 54582057
4-(4-chlorophenyl)-N-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]pyrimidin-2-amine
CID 54584010
4-(4-chlorophenyl)-N-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]pyrimidin-2-amine
CID 54584011
4-(4-chlorophenyl)-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]pyrimidin-2-amine
CID 54584950
US20240239766, Example 54
CID 167488039
US20240239766, Example 20
CID 167488125
US20240239766, Example 69
CID 167488146
US20240239766, Example 68
CID 167488164
US20240239766, Example 32
CID 167488242
US20240239766, Example 41
CID 167488248
US20240239766, Example 33
CID 167488263

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine?
The IUPAC name of 4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine (CID 149350340) is 4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine?
The canonical SMILES for 4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine is Cc1cnc(Nc2cc(F)c(N3CCN(C)CC3)c(F)c2)nc1Cc1ccc(Cl)c(CS(=O)(=O)C2(C)CC2)c1.
What is the InChIKey of 4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine?
The InChIKey is YFWYOTZZSAXDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF2N5O2S/c1-18-16-32-27(33-21-14-23(30)26(24(31)15-21)36-10-8-35(3)9-11-36)34-25(18)13-19-4-5-22(29)20(12-19)17-39(37,38)28(2)6-7-28/h4-5,12,14-16H,6-11,13,17H2,1-3H3,(H,32,33,34).
What are the key properties of 4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine?
4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine has a molecular weight of 576.11 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine is sourced from PubChem (CID 149350340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).