3-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrido[3,4-d]pyrimidin-4-yl]butane-1,3-diamine

C15H16F3N7 — CID 158758740

IUPAC3-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrido[3,4-d]pyrimidin-4-yl]butane-1,3-diamine
SMILESCC(N)(CCN)c1nc(-c2cn[nH]c2C(F)(F)F)nc2cnccc12
InChIInChI=1S/C15H16F3N7/c1-14(20,3-4-19)11-8-2-5-21-7-10(8)23-13(24-11)9-6-22-25-12(9)15(16,17)18/h2,5-7H,3-4,19-20H2,1H3,(H,22,25)
InChIKeyIOJZWKKGNOBSPG-UHFFFAOYSA-N
MW351.34 g/mol
LogP1.96
Rot. Bonds4

About 3-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrido[3,4-d]pyrimidin-4-yl]butane-1,3-diamine

3-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrido[3,4-d]pyrimidin-4-yl]butane-1,3-diamine (PubChem CID 158758740) has the molecular formula C15H16F3N7 and a molecular weight of 351.34 g/mol. Its IUPAC name is 3-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrido[3,4-d]pyrimidin-4-yl]butane-1,3-diamine.

Molecular Properties

Compound Name3-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrido[3,4-d]pyrimidin-4-yl]butane-1,3-diamine
PubChem CID158758740
Molecular FormulaC15H16F3N7
Molecular Weight351.34 g/mol
Exact Mass351.14
IUPAC Name3-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrido[3,4-d]pyrimidin-4-yl]butane-1,3-diamine
SMILESCC(N)(CCN)c1nc(-c2cn[nH]c2C(F)(F)F)nc2cnccc12
InChIInChI=1S/C15H16F3N7/c1-14(20,3-4-19)11-8-2-5-21-7-10(8)23-13(24-11)9-6-22-25-12(9)15(16,17)18/h2,5-7H,3-4,19-20H2,1H3,(H,22,25)
InChIKeyIOJZWKKGNOBSPG-UHFFFAOYSA-N
XLogP1.96
TPSA119.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrido[3,4-d]pyrimidin-4-yl]butane-1,3-diamine?
The IUPAC name of 3-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrido[3,4-d]pyrimidin-4-yl]butane-1,3-diamine (CID 158758740) is 3-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrido[3,4-d]pyrimidin-4-yl]butane-1,3-diamine.
What is the SMILES notation for 3-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrido[3,4-d]pyrimidin-4-yl]butane-1,3-diamine?
The canonical SMILES for 3-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrido[3,4-d]pyrimidin-4-yl]butane-1,3-diamine is CC(N)(CCN)c1nc(-c2cn[nH]c2C(F)(F)F)nc2cnccc12.
What is the InChIKey of 3-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrido[3,4-d]pyrimidin-4-yl]butane-1,3-diamine?
The InChIKey is IOJZWKKGNOBSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N7/c1-14(20,3-4-19)11-8-2-5-21-7-10(8)23-13(24-11)9-6-22-25-12(9)15(16,17)18/h2,5-7H,3-4,19-20H2,1H3,(H,22,25).
What are the key properties of 3-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrido[3,4-d]pyrimidin-4-yl]butane-1,3-diamine?
3-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrido[3,4-d]pyrimidin-4-yl]butane-1,3-diamine has a molecular weight of 351.34 g/mol, XLogP of 1.96, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrido[3,4-d]pyrimidin-4-yl]butane-1,3-diamine is sourced from PubChem (CID 158758740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).