4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[2-fluoro-5-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide

C23H29FN10O — CID 90198960

IUPAC4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[2-fluoro-5-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide
SMILESCc1nnnn1-c1ccc(F)c(Nc2ncc(C(N)=O)c(NC[C@@H]3CCCN4CCCC[C@H]34)n2)c1
InChIInChI=1S/C23H29FN10O/c1-14-30-31-32-34(14)16-7-8-18(24)19(11-16)28-23-27-13-17(21(25)35)22(29-23)26-12-15-5-4-10-33-9-3-2-6-20(15)33/h7-8,11,13,15,20H,2-6,9-10,12H2,1H3,(H2,25,35)(H2,26,27,28,29)/t15-,20+/m0/s1
InChIKeyQFDNXXHDKMRTPJ-MGPUTAFESA-N
MW480.55 g/mol
LogP2.42
Rot. Bonds7

About 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[2-fluoro-5-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide

4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[2-fluoro-5-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 90198960) has the molecular formula C23H29FN10O and a molecular weight of 480.55 g/mol. Its IUPAC name is 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[2-fluoro-5-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[2-fluoro-5-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide
PubChem CID90198960
Molecular FormulaC23H29FN10O
Molecular Weight480.55 g/mol
Exact Mass480.25
IUPAC Name4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[2-fluoro-5-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide
SMILESCc1nnnn1-c1ccc(F)c(Nc2ncc(C(N)=O)c(NC[C@@H]3CCCN4CCCC[C@H]34)n2)c1
InChIInChI=1S/C23H29FN10O/c1-14-30-31-32-34(14)16-7-8-18(24)19(11-16)28-23-27-13-17(21(25)35)22(29-23)26-12-15-5-4-10-33-9-3-2-6-20(15)33/h7-8,11,13,15,20H,2-6,9-10,12H2,1H3,(H2,25,35)(H2,26,27,28,29)/t15-,20+/m0/s1
InChIKeyQFDNXXHDKMRTPJ-MGPUTAFESA-N
XLogP2.42
TPSA139.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[2-fluoro-5-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide with MolForge

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Related Compounds

4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[4-fluoro-3-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide
CID 90198835
4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[4-methoxy-3-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide
CID 90199079
4-N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 123431723
1-[5-[[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-5-chloropyrimidin-2-yl]amino]-4-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-4-methyltetrazol-5-one
CID 90199021
4-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-6-[4-cyclopropyl-2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-5-fluoropyrimidine-2,4-diamine
CID 172795930
4-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-methyl-2-N-[4-methyl-2-(tetrazol-1-yl)phenyl]pyrimidine-2,4-diamine
CID 154352014
4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[2-fluoro-4-[(2R)-2-hydroxypropoxy]-5-(4-methyl-5-oxotetrazol-1-yl)anilino]pyrimidine-5-carbonitrile
CID 90199069
5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine
CID 122180036
5-[[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-5-methoxypyrimidin-2-yl]amino]-2-cyclopropyl-4-fluorobenzonitrile
CID 90198867
2-[2-fluoro-5-(2-oxopyrrolidin-1-yl)anilino]-4-(4-methoxyanilino)pyrimidine-5-carboxamide
CID 59145731
4-(cyclopropylmethylamino)-2-[4-[2-(methylcarbamoyl)piperidin-1-yl]anilino]pyrimidine-5-carboxamide
CID 66783663
N-(cyclopropylcarbamoyl)-2-[2-fluoro-5-(5-methyltetrazol-1-yl)anilino]acetamide
CID 154748238

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[2-fluoro-5-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[2-fluoro-5-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide (CID 90198960) is 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[2-fluoro-5-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[2-fluoro-5-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[2-fluoro-5-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide is Cc1nnnn1-c1ccc(F)c(Nc2ncc(C(N)=O)c(NC[C@@H]3CCCN4CCCC[C@H]34)n2)c1.
What is the InChIKey of 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[2-fluoro-5-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is QFDNXXHDKMRTPJ-MGPUTAFESA-N. The full InChI is InChI=1S/C23H29FN10O/c1-14-30-31-32-34(14)16-7-8-18(24)19(11-16)28-23-27-13-17(21(25)35)22(29-23)26-12-15-5-4-10-33-9-3-2-6-20(15)33/h7-8,11,13,15,20H,2-6,9-10,12H2,1H3,(H2,25,35)(H2,26,27,28,29)/t15-,20+/m0/s1.
What are the key properties of 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[2-fluoro-5-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide?
4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[2-fluoro-5-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 480.55 g/mol, XLogP of 2.42, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[2-fluoro-5-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 90198960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).