N-[(3S,5S)-5-fluoropiperidin-3-yl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine

C23H25FN8 — CID 121357831

IUPACN-[(3S,5S)-5-fluoropiperidin-3-yl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N[C@@H]4CNC[C@@H](F)C4)n3)c2)cn1
InChIInChI=1S/C23H25FN8/c1-31-13-17(8-27-31)15-4-3-5-16(6-15)22-26-12-21(18-9-28-32(2)14-18)23(30-22)29-20-7-19(24)10-25-11-20/h3-6,8-9,12-14,19-20,25H,7,10-11H2,1-2H3,(H,26,29,30)/t19-,20-/m0/s1
InChIKeyFDZPILGOIAJRAI-PMACEKPBSA-N
MW432.51 g/mol
LogP3.06
Rot. Bonds5

About N-[(3S,5S)-5-fluoropiperidin-3-yl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine

N-[(3S,5S)-5-fluoropiperidin-3-yl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine (PubChem CID 121357831) has the molecular formula C23H25FN8 and a molecular weight of 432.51 g/mol. Its IUPAC name is N-[(3S,5S)-5-fluoropiperidin-3-yl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3S,5S)-5-fluoropiperidin-3-yl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
PubChem CID121357831
Molecular FormulaC23H25FN8
Molecular Weight432.51 g/mol
Exact Mass432.22
IUPAC NameN-[(3S,5S)-5-fluoropiperidin-3-yl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N[C@@H]4CNC[C@@H](F)C4)n3)c2)cn1
InChIInChI=1S/C23H25FN8/c1-31-13-17(8-27-31)15-4-3-5-16(6-15)22-26-12-21(18-9-28-32(2)14-18)23(30-22)29-20-7-19(24)10-25-11-20/h3-6,8-9,12-14,19-20,25H,7,10-11H2,1-2H3,(H,26,29,30)/t19-,20-/m0/s1
InChIKeyFDZPILGOIAJRAI-PMACEKPBSA-N
XLogP3.06
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-5-fluoropiperidin-3-yl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The IUPAC name of N-[(3S,5S)-5-fluoropiperidin-3-yl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine (CID 121357831) is N-[(3S,5S)-5-fluoropiperidin-3-yl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for N-[(3S,5S)-5-fluoropiperidin-3-yl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The canonical SMILES for N-[(3S,5S)-5-fluoropiperidin-3-yl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N[C@@H]4CNC[C@@H](F)C4)n3)c2)cn1.
What is the InChIKey of N-[(3S,5S)-5-fluoropiperidin-3-yl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The InChIKey is FDZPILGOIAJRAI-PMACEKPBSA-N. The full InChI is InChI=1S/C23H25FN8/c1-31-13-17(8-27-31)15-4-3-5-16(6-15)22-26-12-21(18-9-28-32(2)14-18)23(30-22)29-20-7-19(24)10-25-11-20/h3-6,8-9,12-14,19-20,25H,7,10-11H2,1-2H3,(H,26,29,30)/t19-,20-/m0/s1.
What are the key properties of N-[(3S,5S)-5-fluoropiperidin-3-yl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
N-[(3S,5S)-5-fluoropiperidin-3-yl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine has a molecular weight of 432.51 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5S)-5-fluoropiperidin-3-yl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 121357831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).