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

C24H27FN8 — CID 121357913

IUPACN-[(4-fluoropiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4(F)CCNCC4)n3)c2)cn1
InChIInChI=1S/C24H27FN8/c1-32-14-19(11-29-32)17-4-3-5-18(10-17)22-27-13-21(20-12-30-33(2)15-20)23(31-22)28-16-24(25)6-8-26-9-7-24/h3-5,10-15,26H,6-9,16H2,1-2H3,(H,27,28,31)
InChIKeyUOHHRJSLBVIKCB-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.45
Rot. Bonds6

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

N-[(4-fluoropiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine (PubChem CID 121357913) has the molecular formula C24H27FN8 and a molecular weight of 446.53 g/mol. Its IUPAC name is N-[(4-fluoropiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4-fluoropiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
PubChem CID121357913
Molecular FormulaC24H27FN8
Molecular Weight446.53 g/mol
Exact Mass446.23
IUPAC NameN-[(4-fluoropiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4(F)CCNCC4)n3)c2)cn1
InChIInChI=1S/C24H27FN8/c1-32-14-19(11-29-32)17-4-3-5-18(10-17)22-27-13-21(20-12-30-33(2)15-20)23(31-22)28-16-24(25)6-8-26-9-7-24/h3-5,10-15,26H,6-9,16H2,1-2H3,(H,27,28,31)
InChIKeyUOHHRJSLBVIKCB-UHFFFAOYSA-N
XLogP3.45
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoropiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The IUPAC name of N-[(4-fluoropiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine (CID 121357913) is N-[(4-fluoropiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for N-[(4-fluoropiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The canonical SMILES for N-[(4-fluoropiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4(F)CCNCC4)n3)c2)cn1.
What is the InChIKey of N-[(4-fluoropiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The InChIKey is UOHHRJSLBVIKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN8/c1-32-14-19(11-29-32)17-4-3-5-18(10-17)22-27-13-21(20-12-30-33(2)15-20)23(31-22)28-16-24(25)6-8-26-9-7-24/h3-5,10-15,26H,6-9,16H2,1-2H3,(H,27,28,31).
What are the key properties of N-[(4-fluoropiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
N-[(4-fluoropiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine has a molecular weight of 446.53 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoropiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 121357913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).