4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6H-pyrido[4,3-d]pyrimidin-5-one

C29H29F4N9O2 — CID 176974616

IUPAC4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESCc1cc2[nH]ncc2c(-c2[nH]c(=O)c3c(N[C@H](C)c4cccnc4N)nc(OC[C@H]4CCCN4C)nc3c2F)c1C(F)(F)F
InChIInChI=1S/C29H29F4N9O2/c1-13-10-18-17(11-36-41-18)19(21(13)29(31,32)33)23-22(30)24-20(27(43)38-23)26(37-14(2)16-7-4-8-35-25(16)34)40-28(39-24)44-12-15-6-5-9-42(15)3/h4,7-8,10-11,14-15H,5-6,9,12H2,1-3H3,(H2,34,35)(H,36,41)(H,38,43)(H,37,39,40)/t14-,15-/m1/s1
InChIKeyZDYBAEVEQGYQJW-HUUCEWRRSA-N
MW611.60 g/mol
LogP4.95
Rot. Bonds7

About 4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6H-pyrido[4,3-d]pyrimidin-5-one

4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6H-pyrido[4,3-d]pyrimidin-5-one (PubChem CID 176974616) has the molecular formula C29H29F4N9O2 and a molecular weight of 611.60 g/mol. Its IUPAC name is 4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6H-pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6H-pyrido[4,3-d]pyrimidin-5-one
PubChem CID176974616
Molecular FormulaC29H29F4N9O2
Molecular Weight611.60 g/mol
Exact Mass611.24
IUPAC Name4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESCc1cc2[nH]ncc2c(-c2[nH]c(=O)c3c(N[C@H](C)c4cccnc4N)nc(OC[C@H]4CCCN4C)nc3c2F)c1C(F)(F)F
InChIInChI=1S/C29H29F4N9O2/c1-13-10-18-17(11-36-41-18)19(21(13)29(31,32)33)23-22(30)24-20(27(43)38-23)26(37-14(2)16-7-4-8-35-25(16)34)40-28(39-24)44-12-15-6-5-9-42(15)3/h4,7-8,10-11,14-15H,5-6,9,12H2,1-3H3,(H2,34,35)(H,36,41)(H,38,43)(H,37,39,40)/t14-,15-/m1/s1
InChIKeyZDYBAEVEQGYQJW-HUUCEWRRSA-N
XLogP4.95
TPSA150.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.60
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6H-pyrido[4,3-d]pyrimidin-5-one with MolForge

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Related Compounds

3-[1-[6-fluoro-3-[(1-methylpyrrolidin-2-yl)methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine
CID 176974881
3-[1-[6-fluoro-3-[2-(methylamino)butoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine
CID 176974434
N'-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]ethane-1,2-diamine
CID 164903996
4-[1-(2-amino-3-pyridinyl)ethylamino]-7-(8-ethyl-3-hydroxy-7-methylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6H-pyrido[4,3-d]pyrimidin-5-one
CID 174252403
3-[(1R)-1-[(12S)-3-[[(2S)-1-cyclopentylazetidin-2-yl]methoxy]-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine
CID 176974323
3-[1-[(12S)-3-[(1-cyclopentylazetidin-2-yl)methoxy]-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine
CID 176974559
7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-(2,3,6,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidine
CID 176991913
6-chloro-7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-(2,3,6,7-tetrahydroazepin-1-yl)quinazoline
CID 176991873
4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6H-pyrido[4,3-d]pyrimidin-5-one
CID 174251575
6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 174189861
[8-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-[1-(2-amino-3-pyridinyl)ethylamino]-6-chloro-8-fluoro-5-hydroxyquinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl morpholine-4-carboxylate
CID 174319952
4-(2,7-diazaspiro[3.5]nonan-7-yl)-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethoxy)quinazoline
CID 175081549

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6H-pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6H-pyrido[4,3-d]pyrimidin-5-one (CID 176974616) is 4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6H-pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6H-pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6H-pyrido[4,3-d]pyrimidin-5-one is Cc1cc2[nH]ncc2c(-c2[nH]c(=O)c3c(N[C@H](C)c4cccnc4N)nc(OC[C@H]4CCCN4C)nc3c2F)c1C(F)(F)F.
What is the InChIKey of 4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6H-pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is ZDYBAEVEQGYQJW-HUUCEWRRSA-N. The full InChI is InChI=1S/C29H29F4N9O2/c1-13-10-18-17(11-36-41-18)19(21(13)29(31,32)33)23-22(30)24-20(27(43)38-23)26(37-14(2)16-7-4-8-35-25(16)34)40-28(39-24)44-12-15-6-5-9-42(15)3/h4,7-8,10-11,14-15H,5-6,9,12H2,1-3H3,(H2,34,35)(H,36,41)(H,38,43)(H,37,39,40)/t14-,15-/m1/s1.
What are the key properties of 4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6H-pyrido[4,3-d]pyrimidin-5-one?
4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6H-pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 611.60 g/mol, XLogP of 4.95, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6H-pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 176974616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).