N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

C23H17F6N9O4 — CID 117078429

IUPACN-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ncn(-c2ccc(Nc3ncc4ccnc(-c5cn[nH]c5)c4n3)cc2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H15N9.2C2HF3O2/c1-12-22-11-28(27-12)16-4-2-15(3-5-16)25-19-21-8-13-6-7-20-17(18(13)26-19)14-9-23-24-10-14;2*3-2(4,5)1(6)7/h2-11H,1H3,(H,23,24)(H,21,25,26);2*(H,6,7)
InChIKeyOFCZPJWSKDCPMY-UHFFFAOYSA-N
MW597.44 g/mol
LogP4.31
Rot. Bonds4

About N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117078429) has the molecular formula C23H17F6N9O4 and a molecular weight of 597.44 g/mol. Its IUPAC name is N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID117078429
Molecular FormulaC23H17F6N9O4
Molecular Weight597.44 g/mol
Exact Mass597.13
IUPAC NameN-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ncn(-c2ccc(Nc3ncc4ccnc(-c5cn[nH]c5)c4n3)cc2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H15N9.2C2HF3O2/c1-12-22-11-28(27-12)16-4-2-15(3-5-16)25-19-21-8-13-6-7-20-17(18(13)26-19)14-9-23-24-10-14;2*3-2(4,5)1(6)7/h2-11H,1H3,(H,23,24)(H,21,25,26);2*(H,6,7)
InChIKeyOFCZPJWSKDCPMY-UHFFFAOYSA-N
XLogP4.31
TPSA184.69 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.44
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 117078429) is N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is Cc1ncn(-c2ccc(Nc3ncc4ccnc(-c5cn[nH]c5)c4n3)cc2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OFCZPJWSKDCPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N9.2C2HF3O2/c1-12-22-11-28(27-12)16-4-2-15(3-5-16)25-19-21-8-13-6-7-20-17(18(13)26-19)14-9-23-24-10-14;2*3-2(4,5)1(6)7/h2-11H,1H3,(H,23,24)(H,21,25,26);2*(H,6,7).
What are the key properties of N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 597.44 g/mol, XLogP of 4.31, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117078429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).