7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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]pyrido[4,3-d]pyrimidin-5-amine

C28H32F5N9O — CID 167294703

IUPAC7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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]pyrido[4,3-d]pyrimidin-5-amine
SMILESCc1cc(N)nc(-c2nc(N)c3c(N4CC5CCC(C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1C(F)(F)F
InChIInChI=1S/C28H32F5N9O/c1-13-7-17(34)37-22(19(13)28(31,32)33)23-20(30)21-18(24(35)38-23)25(41-10-15-3-4-16(11-41)36-15)40-26(39-21)43-12-27-5-2-6-42(27)9-14(29)8-27/h7,14-16,36H,2-6,8-12H2,1H3,(H2,34,37)(H2,35,38)/t14-,15?,16?,27+/m1/s1
InChIKeyVHNUHAPUIDWHEW-CEQPARISSA-N
MW605.62 g/mol
LogP3.61
Rot. Bonds5

About 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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]pyrido[4,3-d]pyrimidin-5-amine

7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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]pyrido[4,3-d]pyrimidin-5-amine (PubChem CID 167294703) has the molecular formula C28H32F5N9O and a molecular weight of 605.62 g/mol. Its IUPAC name is 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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]pyrido[4,3-d]pyrimidin-5-amine.

Molecular Properties

Compound Name7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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]pyrido[4,3-d]pyrimidin-5-amine
PubChem CID167294703
Molecular FormulaC28H32F5N9O
Molecular Weight605.62 g/mol
Exact Mass605.26
IUPAC Name7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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]pyrido[4,3-d]pyrimidin-5-amine
SMILESCc1cc(N)nc(-c2nc(N)c3c(N4CC5CCC(C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1C(F)(F)F
InChIInChI=1S/C28H32F5N9O/c1-13-7-17(34)37-22(19(13)28(31,32)33)23-20(30)21-18(24(35)38-23)25(41-10-15-3-4-16(11-41)36-15)40-26(39-21)43-12-27-5-2-6-42(27)9-14(29)8-27/h7,14-16,36H,2-6,8-12H2,1H3,(H2,34,37)(H2,35,38)/t14-,15?,16?,27+/m1/s1
InChIKeyVHNUHAPUIDWHEW-CEQPARISSA-N
XLogP3.61
TPSA131.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.62
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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]pyrido[4,3-d]pyrimidin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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]pyrido[4,3-d]pyrimidin-5-amine?
The IUPAC name of 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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]pyrido[4,3-d]pyrimidin-5-amine (CID 167294703) is 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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]pyrido[4,3-d]pyrimidin-5-amine.
What is the SMILES notation for 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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]pyrido[4,3-d]pyrimidin-5-amine?
The canonical SMILES for 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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]pyrido[4,3-d]pyrimidin-5-amine is Cc1cc(N)nc(-c2nc(N)c3c(N4CC5CCC(C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1C(F)(F)F.
What is the InChIKey of 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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]pyrido[4,3-d]pyrimidin-5-amine?
The InChIKey is VHNUHAPUIDWHEW-CEQPARISSA-N. The full InChI is InChI=1S/C28H32F5N9O/c1-13-7-17(34)37-22(19(13)28(31,32)33)23-20(30)21-18(24(35)38-23)25(41-10-15-3-4-16(11-41)36-15)40-26(39-21)43-12-27-5-2-6-42(27)9-14(29)8-27/h7,14-16,36H,2-6,8-12H2,1H3,(H2,34,37)(H2,35,38)/t14-,15?,16?,27+/m1/s1.
What are the key properties of 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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]pyrido[4,3-d]pyrimidin-5-amine?
7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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]pyrido[4,3-d]pyrimidin-5-amine has a molecular weight of 605.62 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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]pyrido[4,3-d]pyrimidin-5-amine is sourced from PubChem (CID 167294703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).