6-(6-propan-2-yloxy-3-pyridinyl)-2-N-[(4-pyrazol-1-ylcyclohexa-1,5-dien-1-yl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine

C27H27F3N8O — CID 91343419

IUPAC6-(6-propan-2-yloxy-3-pyridinyl)-2-N-[(4-pyrazol-1-ylcyclohexa-1,5-dien-1-yl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
SMILESCC(C)Oc1ccc(-c2ccc3nc(NCC4=CCC(n5cccn5)C=C4)nc(NCC(F)(F)F)c3n2)cn1
InChIInChI=1S/C27H27F3N8O/c1-17(2)39-23-11-6-19(15-31-23)21-9-10-22-24(35-21)25(33-16-27(28,29)30)37-26(36-22)32-14-18-4-7-20(8-5-18)38-13-3-12-34-38/h3-7,9-13,15,17,20H,8,14,16H2,1-2H3,(H2,32,33,36,37)
InChIKeyJNMLLYDPCMJIMS-UHFFFAOYSA-N
MW536.56 g/mol
LogP5.58
Rot. Bonds9

About 6-(6-propan-2-yloxy-3-pyridinyl)-2-N-[(4-pyrazol-1-ylcyclohexa-1,5-dien-1-yl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine

6-(6-propan-2-yloxy-3-pyridinyl)-2-N-[(4-pyrazol-1-ylcyclohexa-1,5-dien-1-yl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine (PubChem CID 91343419) has the molecular formula C27H27F3N8O and a molecular weight of 536.56 g/mol. Its IUPAC name is 6-(6-propan-2-yloxy-3-pyridinyl)-2-N-[(4-pyrazol-1-ylcyclohexa-1,5-dien-1-yl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(6-propan-2-yloxy-3-pyridinyl)-2-N-[(4-pyrazol-1-ylcyclohexa-1,5-dien-1-yl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
PubChem CID91343419
Molecular FormulaC27H27F3N8O
Molecular Weight536.56 g/mol
Exact Mass536.23
IUPAC Name6-(6-propan-2-yloxy-3-pyridinyl)-2-N-[(4-pyrazol-1-ylcyclohexa-1,5-dien-1-yl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
SMILESCC(C)Oc1ccc(-c2ccc3nc(NCC4=CCC(n5cccn5)C=C4)nc(NCC(F)(F)F)c3n2)cn1
InChIInChI=1S/C27H27F3N8O/c1-17(2)39-23-11-6-19(15-31-23)21-9-10-22-24(35-21)25(33-16-27(28,29)30)37-26(36-22)32-14-18-4-7-20(8-5-18)38-13-3-12-34-38/h3-7,9-13,15,17,20H,8,14,16H2,1-2H3,(H2,32,33,36,37)
InChIKeyJNMLLYDPCMJIMS-UHFFFAOYSA-N
XLogP5.58
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.56
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-(6-propan-2-yloxy-3-pyridinyl)-2-N-[(4-pyrazol-1-ylcyclohexa-1,5-dien-1-yl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(6-propan-2-yloxy-3-pyridinyl)-2-N-[(4-pyrazol-1-ylcyclohexa-1,5-dien-1-yl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 6-(6-propan-2-yloxy-3-pyridinyl)-2-N-[(4-pyrazol-1-ylcyclohexa-1,5-dien-1-yl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine (CID 91343419) is 6-(6-propan-2-yloxy-3-pyridinyl)-2-N-[(4-pyrazol-1-ylcyclohexa-1,5-dien-1-yl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(6-propan-2-yloxy-3-pyridinyl)-2-N-[(4-pyrazol-1-ylcyclohexa-1,5-dien-1-yl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 6-(6-propan-2-yloxy-3-pyridinyl)-2-N-[(4-pyrazol-1-ylcyclohexa-1,5-dien-1-yl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine is CC(C)Oc1ccc(-c2ccc3nc(NCC4=CCC(n5cccn5)C=C4)nc(NCC(F)(F)F)c3n2)cn1.
What is the InChIKey of 6-(6-propan-2-yloxy-3-pyridinyl)-2-N-[(4-pyrazol-1-ylcyclohexa-1,5-dien-1-yl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is JNMLLYDPCMJIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8O/c1-17(2)39-23-11-6-19(15-31-23)21-9-10-22-24(35-21)25(33-16-27(28,29)30)37-26(36-22)32-14-18-4-7-20(8-5-18)38-13-3-12-34-38/h3-7,9-13,15,17,20H,8,14,16H2,1-2H3,(H2,32,33,36,37).
What are the key properties of 6-(6-propan-2-yloxy-3-pyridinyl)-2-N-[(4-pyrazol-1-ylcyclohexa-1,5-dien-1-yl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine?
6-(6-propan-2-yloxy-3-pyridinyl)-2-N-[(4-pyrazol-1-ylcyclohexa-1,5-dien-1-yl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 536.56 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-propan-2-yloxy-3-pyridinyl)-2-N-[(4-pyrazol-1-ylcyclohexa-1,5-dien-1-yl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 91343419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).