5-methyl-4-N-(7-methyl-1H-indol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

C25H29N7 — CID 16722996

IUPAC5-methyl-4-N-(7-methyl-1H-indol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc2cc[nH]c2c1C
InChIInChI=1S/C25H29N7/c1-17-16-27-25(28-20-5-7-21(8-6-20)32-14-12-31(3)13-15-32)30-24(17)29-22-9-4-19-10-11-26-23(19)18(22)2/h4-11,16,26H,12-15H2,1-3H3,(H2,27,28,29,30)
InChIKeyUMSBIISOQVTTEE-UHFFFAOYSA-N
MW427.56 g/mol
LogP4.81
Rot. Bonds5

About 5-methyl-4-N-(7-methyl-1H-indol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

5-methyl-4-N-(7-methyl-1H-indol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 16722996) has the molecular formula C25H29N7 and a molecular weight of 427.56 g/mol. Its IUPAC name is 5-methyl-4-N-(7-methyl-1H-indol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-methyl-4-N-(7-methyl-1H-indol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID16722996
Molecular FormulaC25H29N7
Molecular Weight427.56 g/mol
Exact Mass427.25
IUPAC Name5-methyl-4-N-(7-methyl-1H-indol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc2cc[nH]c2c1C
InChIInChI=1S/C25H29N7/c1-17-16-27-25(28-20-5-7-21(8-6-20)32-14-12-31(3)13-15-32)30-24(17)29-22-9-4-19-10-11-26-23(19)18(22)2/h4-11,16,26H,12-15H2,1-3H3,(H2,27,28,29,30)
InChIKeyUMSBIISOQVTTEE-UHFFFAOYSA-N
XLogP4.81
TPSA72.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N,5-dimethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;tris(phosphanyl)phosphane
CID 157145988
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 118889554
N-[3-ethyl-4-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide
CID 67207259
N-[5-chloro-2-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide
CID 140802738
5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;hydrochloride
CID 140518377
5-(7-methyl-1H-indol-4-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 66637307
N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 68702089
4-N-[3-(2,3-dihydropyrrol-1-yl)phenyl]-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 71196180
4-imidazol-1-yl-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 134383458
3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 16722938
N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;methane
CID 158970166
3,3-dimethyl-1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]butan-1-one
CID 58412707

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-N-(7-methyl-1H-indol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-methyl-4-N-(7-methyl-1H-indol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 16722996) is 5-methyl-4-N-(7-methyl-1H-indol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-methyl-4-N-(7-methyl-1H-indol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-methyl-4-N-(7-methyl-1H-indol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc2cc[nH]c2c1C.
What is the InChIKey of 5-methyl-4-N-(7-methyl-1H-indol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is UMSBIISOQVTTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7/c1-17-16-27-25(28-20-5-7-21(8-6-20)32-14-12-31(3)13-15-32)30-24(17)29-22-9-4-19-10-11-26-23(19)18(22)2/h4-11,16,26H,12-15H2,1-3H3,(H2,27,28,29,30).
What are the key properties of 5-methyl-4-N-(7-methyl-1H-indol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
5-methyl-4-N-(7-methyl-1H-indol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 427.56 g/mol, XLogP of 4.81, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-N-(7-methyl-1H-indol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 16722996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).