7-(5-chloro-6-methyl-1H-indazol-4-yl)-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine

C30H35ClF2N8O — CID 169305631

IUPAC7-(5-chloro-6-methyl-1H-indazol-4-yl)-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine
SMILESCc1cc2[nH]ncc2c(-c2ncc3c(NCC4(N(C)C)CCC4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1Cl
InChIInChI=1S/C30H35ClF2N8O/c1-17-10-21-19(13-36-39-21)22(23(17)31)26-24(33)25-20(12-34-26)27(35-15-29(40(2)3)6-4-7-29)38-28(37-25)42-16-30-8-5-9-41(30)14-18(32)11-30/h10,12-13,18H,4-9,11,14-16H2,1-3H3,(H,36,39)(H,35,37,38)/t18-,30+/m1/s1
InChIKeyVZRWDIHUSOIGFT-JJCDCTGGSA-N
MW597.11 g/mol
LogP5.52
Rot. Bonds8

About 7-(5-chloro-6-methyl-1H-indazol-4-yl)-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine

7-(5-chloro-6-methyl-1H-indazol-4-yl)-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine (PubChem CID 169305631) has the molecular formula C30H35ClF2N8O and a molecular weight of 597.11 g/mol. Its IUPAC name is 7-(5-chloro-6-methyl-1H-indazol-4-yl)-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(5-chloro-6-methyl-1H-indazol-4-yl)-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine
PubChem CID169305631
Molecular FormulaC30H35ClF2N8O
Molecular Weight597.11 g/mol
Exact Mass596.26
IUPAC Name7-(5-chloro-6-methyl-1H-indazol-4-yl)-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine
SMILESCc1cc2[nH]ncc2c(-c2ncc3c(NCC4(N(C)C)CCC4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1Cl
InChIInChI=1S/C30H35ClF2N8O/c1-17-10-21-19(13-36-39-21)22(23(17)31)26-24(33)25-20(12-34-26)27(35-15-29(40(2)3)6-4-7-29)38-28(37-25)42-16-30-8-5-9-41(30)14-18(32)11-30/h10,12-13,18H,4-9,11,14-16H2,1-3H3,(H,36,39)(H,35,37,38)/t18-,30+/m1/s1
InChIKeyVZRWDIHUSOIGFT-JJCDCTGGSA-N
XLogP5.52
TPSA95.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.11
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-(5-chloro-6-methyl-1H-indazol-4-yl)-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

7-(5-chloro-6-methyl-1H-indazol-4-yl)-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-amine
CID 170320911
7-(3-chloro-2-propan-2-ylphenyl)-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine
CID 169305607
N-[[1-(dimethylamino)cyclobutyl]methyl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-amine
CID 172588403
4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
CID 169305583
7-(6-chloro-5-methyl-1H-indazol-4-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine
CID 164521637
1-[7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 164534479
6-chloro-7-(5-chloro-6-methyl-1H-indazol-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline
CID 167161945
(17R)-9-chloro-30-fluoro-24-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-16,18-dioxa-5,6,21,23,25,29-hexazahexacyclo[24.3.1.117,21.02,10.03,7.022,27]hentriaconta-1(29),2,4,7,9,22,24,26(30),27-nonaene
CID 177285038
4-[(1S,5S)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidine
CID 177213119
(17S,19R)-9-chloro-30-fluoro-24-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-19-hydroxy-5,6,16,21,23,25,29-heptazahexacyclo[24.3.1.117,21.02,10.03,7.022,27]hentriaconta-1(29),2,4,7,9,22,24,26(30),27-nonaen-15-one
CID 172637890
7-[5-[chloro(difluoro)methoxy]-6-methyl-1H-indazol-4-yl]-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline
CID 175795006
N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-propan-2-ylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-amine
CID 170317429

Frequently Asked Questions

What is the IUPAC name of 7-(5-chloro-6-methyl-1H-indazol-4-yl)-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine?
The IUPAC name of 7-(5-chloro-6-methyl-1H-indazol-4-yl)-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine (CID 169305631) is 7-(5-chloro-6-methyl-1H-indazol-4-yl)-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(5-chloro-6-methyl-1H-indazol-4-yl)-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-(5-chloro-6-methyl-1H-indazol-4-yl)-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine is Cc1cc2[nH]ncc2c(-c2ncc3c(NCC4(N(C)C)CCC4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1Cl.
What is the InChIKey of 7-(5-chloro-6-methyl-1H-indazol-4-yl)-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine?
The InChIKey is VZRWDIHUSOIGFT-JJCDCTGGSA-N. The full InChI is InChI=1S/C30H35ClF2N8O/c1-17-10-21-19(13-36-39-21)22(23(17)31)26-24(33)25-20(12-34-26)27(35-15-29(40(2)3)6-4-7-29)38-28(37-25)42-16-30-8-5-9-41(30)14-18(32)11-30/h10,12-13,18H,4-9,11,14-16H2,1-3H3,(H,36,39)(H,35,37,38)/t18-,30+/m1/s1.
What are the key properties of 7-(5-chloro-6-methyl-1H-indazol-4-yl)-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine?
7-(5-chloro-6-methyl-1H-indazol-4-yl)-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 597.11 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-chloro-6-methyl-1H-indazol-4-yl)-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 169305631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).