6-[2-[[5-cyclopropyloxy-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-fluoropyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one

C27H28FN7O2 — CID 175580116

IUPAC6-[2-[[5-cyclopropyloxy-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-fluoropyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one
SMILESCN1CCN(c2cc(Nc3ncc(F)c(-c4ccc5c(c4)C(=O)NC54CC4)n3)c(OC3CC3)cn2)CC1
InChIInChI=1S/C27H28FN7O2/c1-34-8-10-35(11-9-34)23-13-21(22(15-29-23)37-17-3-4-17)31-26-30-14-20(28)24(32-26)16-2-5-19-18(12-16)25(36)33-27(19)6-7-27/h2,5,12-15,17H,3-4,6-11H2,1H3,(H,33,36)(H,29,30,31,32)
InChIKeyPPYIXZFBUKURSO-UHFFFAOYSA-N
MW501.57 g/mol
LogP3.45
Rot. Bonds6

About 6-[2-[[5-cyclopropyloxy-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-fluoropyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one

6-[2-[[5-cyclopropyloxy-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-fluoropyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one (PubChem CID 175580116) has the molecular formula C27H28FN7O2 and a molecular weight of 501.57 g/mol. Its IUPAC name is 6-[2-[[5-cyclopropyloxy-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-fluoropyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one.

Molecular Properties

Compound Name6-[2-[[5-cyclopropyloxy-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-fluoropyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one
PubChem CID175580116
Molecular FormulaC27H28FN7O2
Molecular Weight501.57 g/mol
Exact Mass501.23
IUPAC Name6-[2-[[5-cyclopropyloxy-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-fluoropyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one
SMILESCN1CCN(c2cc(Nc3ncc(F)c(-c4ccc5c(c4)C(=O)NC54CC4)n3)c(OC3CC3)cn2)CC1
InChIInChI=1S/C27H28FN7O2/c1-34-8-10-35(11-9-34)23-13-21(22(15-29-23)37-17-3-4-17)31-26-30-14-20(28)24(32-26)16-2-5-19-18(12-16)25(36)33-27(19)6-7-27/h2,5,12-15,17H,3-4,6-11H2,1H3,(H,33,36)(H,29,30,31,32)
InChIKeyPPYIXZFBUKURSO-UHFFFAOYSA-N
XLogP3.45
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[2-[[5-cyclopropyloxy-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-fluoropyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one with MolForge

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Related Compounds

6-[2-[2-cyclopropyloxy-5-(3-morpholin-2-ylazetidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one
CID 175579904
6-[5-fluoro-6-methyl-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one
CID 175567444
6-[2-(2-cyclopropyloxy-5-piperidin-1-ylanilino)-5-fluoropyrimidin-4-yl]spiro[1,2-dihydroisoindole-3,2'-cyclopropane]-1'-one
CID 175579978
6-[5-fluoro-2-[2-methoxy-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3-hydroxy-3-methyl-4-methylsulfonyl-2H-isoindol-1-one
CID 175567415
6-[5-chloro-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one
CID 175567500
6-[5-fluoro-2-[4-methyl-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 169081024
6-[2-[3-(4-ethylpiperazin-1-yl)-4-fluoroanilino]-5-fluoropyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 169080960
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
2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 46844030
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
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-(4-cyclobutyloxy-3-fluorophenyl)-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 69082679

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[5-cyclopropyloxy-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-fluoropyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one?
The IUPAC name of 6-[2-[[5-cyclopropyloxy-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-fluoropyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one (CID 175580116) is 6-[2-[[5-cyclopropyloxy-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-fluoropyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one.
What is the SMILES notation for 6-[2-[[5-cyclopropyloxy-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-fluoropyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one?
The canonical SMILES for 6-[2-[[5-cyclopropyloxy-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-fluoropyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one is CN1CCN(c2cc(Nc3ncc(F)c(-c4ccc5c(c4)C(=O)NC54CC4)n3)c(OC3CC3)cn2)CC1.
What is the InChIKey of 6-[2-[[5-cyclopropyloxy-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-fluoropyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one?
The InChIKey is PPYIXZFBUKURSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O2/c1-34-8-10-35(11-9-34)23-13-21(22(15-29-23)37-17-3-4-17)31-26-30-14-20(28)24(32-26)16-2-5-19-18(12-16)25(36)33-27(19)6-7-27/h2,5,12-15,17H,3-4,6-11H2,1H3,(H,33,36)(H,29,30,31,32).
What are the key properties of 6-[2-[[5-cyclopropyloxy-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-fluoropyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one?
6-[2-[[5-cyclopropyloxy-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-fluoropyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one has a molecular weight of 501.57 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[5-cyclopropyloxy-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-fluoropyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one is sourced from PubChem (CID 175580116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).