[4-[[(2S)-2-[3-amino-5-(trifluoromethyl)phenyl]butan-2-yl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(6-oxaspiro[2.5]octan-2-yl)methanone

C26H31ClF3N5O2 — CID 155687711

IUPAC[4-[[(2S)-2-[3-amino-5-(trifluoromethyl)phenyl]butan-2-yl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(6-oxaspiro[2.5]octan-2-yl)methanone
SMILESCC[C@](C)(Nc1nc(Cl)nc2c1CN(C(=O)C1CC13CCOCC3)CC2)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C26H31ClF3N5O2/c1-3-24(2,15-10-16(26(28,29)30)12-17(31)11-15)34-21-18-14-35(7-4-20(18)32-23(27)33-21)22(36)19-13-25(19)5-8-37-9-6-25/h10-12,19H,3-9,13-14,31H2,1-2H3,(H,32,33,34)/t19?,24-/m0/s1
InChIKeyDLJCFCJYLQUMCL-WIIYFNMSSA-N
MW538.01 g/mol
LogP5.17
Rot. Bonds5

About [4-[[(2S)-2-[3-amino-5-(trifluoromethyl)phenyl]butan-2-yl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(6-oxaspiro[2.5]octan-2-yl)methanone

[4-[[(2S)-2-[3-amino-5-(trifluoromethyl)phenyl]butan-2-yl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(6-oxaspiro[2.5]octan-2-yl)methanone (PubChem CID 155687711) has the molecular formula C26H31ClF3N5O2 and a molecular weight of 538.01 g/mol. Its IUPAC name is [4-[[(2S)-2-[3-amino-5-(trifluoromethyl)phenyl]butan-2-yl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(6-oxaspiro[2.5]octan-2-yl)methanone.

Molecular Properties

Compound Name[4-[[(2S)-2-[3-amino-5-(trifluoromethyl)phenyl]butan-2-yl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(6-oxaspiro[2.5]octan-2-yl)methanone
PubChem CID155687711
Molecular FormulaC26H31ClF3N5O2
Molecular Weight538.01 g/mol
Exact Mass537.21
IUPAC Name[4-[[(2S)-2-[3-amino-5-(trifluoromethyl)phenyl]butan-2-yl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(6-oxaspiro[2.5]octan-2-yl)methanone
SMILESCC[C@](C)(Nc1nc(Cl)nc2c1CN(C(=O)C1CC13CCOCC3)CC2)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C26H31ClF3N5O2/c1-3-24(2,15-10-16(26(28,29)30)12-17(31)11-15)34-21-18-14-35(7-4-20(18)32-23(27)33-21)22(36)19-13-25(19)5-8-37-9-6-25/h10-12,19H,3-9,13-14,31H2,1-2H3,(H,32,33,34)/t19?,24-/m0/s1
InChIKeyDLJCFCJYLQUMCL-WIIYFNMSSA-N
XLogP5.17
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.01
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [4-[[(2S)-2-[3-amino-5-(trifluoromethyl)phenyl]butan-2-yl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(6-oxaspiro[2.5]octan-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[3-amino-5-(trifluoromethyl)phenyl]butan-2-yl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(6-oxaspiro[2.5]octan-2-yl)methanone?
The IUPAC name of [4-[[(2S)-2-[3-amino-5-(trifluoromethyl)phenyl]butan-2-yl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(6-oxaspiro[2.5]octan-2-yl)methanone (CID 155687711) is [4-[[(2S)-2-[3-amino-5-(trifluoromethyl)phenyl]butan-2-yl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(6-oxaspiro[2.5]octan-2-yl)methanone.
What is the SMILES notation for [4-[[(2S)-2-[3-amino-5-(trifluoromethyl)phenyl]butan-2-yl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(6-oxaspiro[2.5]octan-2-yl)methanone?
The canonical SMILES for [4-[[(2S)-2-[3-amino-5-(trifluoromethyl)phenyl]butan-2-yl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(6-oxaspiro[2.5]octan-2-yl)methanone is CC[C@](C)(Nc1nc(Cl)nc2c1CN(C(=O)C1CC13CCOCC3)CC2)c1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of [4-[[(2S)-2-[3-amino-5-(trifluoromethyl)phenyl]butan-2-yl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(6-oxaspiro[2.5]octan-2-yl)methanone?
The InChIKey is DLJCFCJYLQUMCL-WIIYFNMSSA-N. The full InChI is InChI=1S/C26H31ClF3N5O2/c1-3-24(2,15-10-16(26(28,29)30)12-17(31)11-15)34-21-18-14-35(7-4-20(18)32-23(27)33-21)22(36)19-13-25(19)5-8-37-9-6-25/h10-12,19H,3-9,13-14,31H2,1-2H3,(H,32,33,34)/t19?,24-/m0/s1.
What are the key properties of [4-[[(2S)-2-[3-amino-5-(trifluoromethyl)phenyl]butan-2-yl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(6-oxaspiro[2.5]octan-2-yl)methanone?
[4-[[(2S)-2-[3-amino-5-(trifluoromethyl)phenyl]butan-2-yl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(6-oxaspiro[2.5]octan-2-yl)methanone has a molecular weight of 538.01 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2-[3-amino-5-(trifluoromethyl)phenyl]butan-2-yl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(6-oxaspiro[2.5]octan-2-yl)methanone is sourced from PubChem (CID 155687711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).