5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-cyclopropylindol-3-yl)pyrimidin-2-amine

C31H35Cl2N7 — CID 151307985

IUPAC5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-cyclopropylindol-3-yl)pyrimidin-2-amine
SMILESCN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(-c5cn(C6CC6)c6ccccc56)n4)cc3Cl)CC2)CC1
InChIInChI=1S/C31H35Cl2N7/c1-37-14-16-38(17-15-37)22-10-12-39(13-11-22)29-9-6-21(18-26(29)32)35-31-34-19-27(33)30(36-31)25-20-40(23-7-8-23)28-5-3-2-4-24(25)28/h2-6,9,18-20,22-23H,7-8,10-17H2,1H3,(H,34,35,36)
InChIKeyODUZEUSHVKKCOV-UHFFFAOYSA-N
MW576.58 g/mol
LogP6.70
Rot. Bonds6

About 5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-cyclopropylindol-3-yl)pyrimidin-2-amine

5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-cyclopropylindol-3-yl)pyrimidin-2-amine (PubChem CID 151307985) has the molecular formula C31H35Cl2N7 and a molecular weight of 576.58 g/mol. Its IUPAC name is 5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-cyclopropylindol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-cyclopropylindol-3-yl)pyrimidin-2-amine
PubChem CID151307985
Molecular FormulaC31H35Cl2N7
Molecular Weight576.58 g/mol
Exact Mass575.23
IUPAC Name5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-cyclopropylindol-3-yl)pyrimidin-2-amine
SMILESCN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(-c5cn(C6CC6)c6ccccc56)n4)cc3Cl)CC2)CC1
InChIInChI=1S/C31H35Cl2N7/c1-37-14-16-38(17-15-37)22-10-12-39(13-11-22)29-9-6-21(18-26(29)32)35-31-34-19-27(33)30(36-31)25-20-40(23-7-8-23)28-5-3-2-4-24(25)28/h2-6,9,18-20,22-23H,7-8,10-17H2,1H3,(H,34,35,36)
InChIKeyODUZEUSHVKKCOV-UHFFFAOYSA-N
XLogP6.70
TPSA52.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.58
LogP ≤ 56.70
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

5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-cyclopropylsulfonylindol-3-yl)pyrimidin-2-amine
CID 151381875
5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-cyclohexylsulfinylindol-3-yl)pyrimidin-2-amine
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4-(benzimidazol-1-yl)-5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
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5-chloro-4-(1-ethylsulfonylindol-3-yl)-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
CID 154934163
3-[5-chloro-2-[5-chloro-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-1-sulfonic acid;ethane
CID 175360802
5-chloro-2-N-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(1-methylsulfonylcyclopropyl)phenyl]pyrimidine-2,4-diamine
CID 162715760
5-chloro-4-N-(2-dimethoxyphosphanylphenyl)-2-N-[3-(2-methoxyethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 163206458
N-[4,5-dichloro-2-[[5-chloro-2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 165395140
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-propan-2-yloxyphenyl]pyrimidine-2,4-diamine
CID 175205729
5-chloro-2-[3-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxylic acid
CID 169085574
5-chloro-N-[5-chloro-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine
CID 151002126
5-chloro-N-[5-chloro-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-(1-ethylsulfanylindol-3-yl)pyrimidin-2-amine
CID 175933630

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-cyclopropylindol-3-yl)pyrimidin-2-amine?
The IUPAC name of 5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-cyclopropylindol-3-yl)pyrimidin-2-amine (CID 151307985) is 5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-cyclopropylindol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-cyclopropylindol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-cyclopropylindol-3-yl)pyrimidin-2-amine is CN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(-c5cn(C6CC6)c6ccccc56)n4)cc3Cl)CC2)CC1.
What is the InChIKey of 5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-cyclopropylindol-3-yl)pyrimidin-2-amine?
The InChIKey is ODUZEUSHVKKCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35Cl2N7/c1-37-14-16-38(17-15-37)22-10-12-39(13-11-22)29-9-6-21(18-26(29)32)35-31-34-19-27(33)30(36-31)25-20-40(23-7-8-23)28-5-3-2-4-24(25)28/h2-6,9,18-20,22-23H,7-8,10-17H2,1H3,(H,34,35,36).
What are the key properties of 5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-cyclopropylindol-3-yl)pyrimidin-2-amine?
5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-cyclopropylindol-3-yl)pyrimidin-2-amine has a molecular weight of 576.58 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-cyclopropylindol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 151307985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).