5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

C28H32F2N6O — CID 138648251

IUPAC5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc(F)c(-c2cc(F)c3cc(C)n(C(C)C)c3c2)n1
InChIInChI=1S/C28H32F2N6O/c1-17(2)36-18(3)12-21-22(29)13-19(14-25(21)36)27-23(30)16-31-28(33-27)32-24-7-6-20(15-26(24)37-5)35-10-8-34(4)9-11-35/h6-7,12-17H,8-11H2,1-5H3,(H,31,32,33)
InChIKeyBQHSYKRSKMYWDA-UHFFFAOYSA-N
MW506.60 g/mol
LogP5.77
Rot. Bonds6

About 5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 138648251) has the molecular formula C28H32F2N6O and a molecular weight of 506.60 g/mol. Its IUPAC name is 5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
PubChem CID138648251
Molecular FormulaC28H32F2N6O
Molecular Weight506.60 g/mol
Exact Mass506.26
IUPAC Name5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc(F)c(-c2cc(F)c3cc(C)n(C(C)C)c3c2)n1
InChIInChI=1S/C28H32F2N6O/c1-17(2)36-18(3)12-21-22(29)13-19(14-25(21)36)27-23(30)16-31-28(33-27)32-24-7-6-20(15-26(24)37-5)35-10-8-34(4)9-11-35/h6-7,12-17H,8-11H2,1-5H3,(H,31,32,33)
InChIKeyBQHSYKRSKMYWDA-UHFFFAOYSA-N
XLogP5.77
TPSA58.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(dimethylamino)-1-[6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-2-one
CID 134342213
4-[6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-1,4-diazabicyclo[3.2.2]nonan-3-one
CID 134342331
1-[4-[4-[[5-fluoro-4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 118105735
4-[5-fluoro-6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-1,4-diazepan-5-one
CID 142300257
5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[(1R)-1-(4-methylphenyl)ethyl]pyrimidine-2,4-diamine
CID 170241848
6-[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methyl-1-propan-2-ylindole-2-carboxamide
CID 177379829
7-[2-(2,3-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-5-fluoro-1-propan-2-ylquinolin-2-one
CID 166121047
6-(4-ethylpiperazin-1-yl)-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]quinolin-2-amine
CID 118700791
N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-4-fluorophenyl]acetamide
CID 134308914
8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide
CID 56644814
N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(1H-pyrazol-4-yl)quinazolin-2-amine
CID 168990717
8-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 163387131

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (CID 138648251) is 5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(F)c(-c2cc(F)c3cc(C)n(C(C)C)c3c2)n1.
What is the InChIKey of 5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The InChIKey is BQHSYKRSKMYWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N6O/c1-17(2)36-18(3)12-21-22(29)13-19(14-25(21)36)27-23(30)16-31-28(33-27)32-24-7-6-20(15-26(24)37-5)35-10-8-34(4)9-11-35/h6-7,12-17H,8-11H2,1-5H3,(H,31,32,33).
What are the key properties of 5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 506.60 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 138648251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).