2-[4-[6-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]piperidin-1-yl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

C29H36FN11 — CID 156697013

IUPAC2-[4-[6-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]piperidin-1-yl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCc1cc(Nc2cc(C)[nH]n2)nc(N2CCC(N3CC4CC(C3)N4C(C)c3ccc(-n4cc(F)cn4)nc3)CC2)n1
InChIInChI=1S/C29H36FN11/c1-18-10-26(34-27-11-19(2)36-37-27)35-29(33-18)38-8-6-23(7-9-38)39-16-24-12-25(17-39)41(24)20(3)21-4-5-28(31-13-21)40-15-22(30)14-32-40/h4-5,10-11,13-15,20,23-25H,6-9,12,16-17H2,1-3H3,(H2,33,34,35,36,37)
InChIKeyLWWMGVTXSVPILH-UHFFFAOYSA-N
MW557.68 g/mol
LogP3.77
Rot. Bonds7

About 2-[4-[6-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]piperidin-1-yl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

2-[4-[6-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]piperidin-1-yl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (PubChem CID 156697013) has the molecular formula C29H36FN11 and a molecular weight of 557.68 g/mol. Its IUPAC name is 2-[4-[6-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]piperidin-1-yl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-[6-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]piperidin-1-yl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
PubChem CID156697013
Molecular FormulaC29H36FN11
Molecular Weight557.68 g/mol
Exact Mass557.31
IUPAC Name2-[4-[6-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]piperidin-1-yl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCc1cc(Nc2cc(C)[nH]n2)nc(N2CCC(N3CC4CC(C3)N4C(C)c3ccc(-n4cc(F)cn4)nc3)CC2)n1
InChIInChI=1S/C29H36FN11/c1-18-10-26(34-27-11-19(2)36-37-27)35-29(33-18)38-8-6-23(7-9-38)39-16-24-12-25(17-39)41(24)20(3)21-4-5-28(31-13-21)40-15-22(30)14-32-40/h4-5,10-11,13-15,20,23-25H,6-9,12,16-17H2,1-3H3,(H2,33,34,35,36,37)
InChIKeyLWWMGVTXSVPILH-UHFFFAOYSA-N
XLogP3.77
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.68
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[6-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]piperidin-1-yl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine with MolForge

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Related Compounds

Sutidiazine
CID 92045019
(1S,4S)-2-(4-(3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-5-methyl-2,5-diazabicyclo[2.2.2]octane
CID 49836968
(1S,4S)-2-(4-(3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)-3-fluorophenyl)-5-methyl-2,5-diazabicyclo[2.2.2]octane
CID 49837087
Ipivivint
CID 136213660
2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one
CID 155177021
Plk4-IN-4
CID 168279678
2-(4-(1-methylazetidin-3-yl)piperazin-1-yl)-6-phenyl-7-(4-((4-(5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl)piperidin-1-yl)methyl)phenyl)pyrido[2,3-d]pyrimidine
CID 11607451
5-fluoro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)-2-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 25103284
3-[6-[(3R)-3-ethylpiperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 45108117
3-[6-[(3R)-3-methylpiperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 45108120
4-(3-Isopropyl-1H-pyrazol-4-yl)-N-(5-(piperazin-1-yl)pyridin-2-yl)pyrimidin-2-amine
CID 49840036
N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-[5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrimidin-2-amine
CID 49840306

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]piperidin-1-yl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The IUPAC name of 2-[4-[6-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]piperidin-1-yl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 156697013) is 2-[4-[6-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]piperidin-1-yl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-[4-[6-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]piperidin-1-yl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The canonical SMILES for 2-[4-[6-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]piperidin-1-yl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is Cc1cc(Nc2cc(C)[nH]n2)nc(N2CCC(N3CC4CC(C3)N4C(C)c3ccc(-n4cc(F)cn4)nc3)CC2)n1.
What is the InChIKey of 2-[4-[6-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]piperidin-1-yl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The InChIKey is LWWMGVTXSVPILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN11/c1-18-10-26(34-27-11-19(2)36-37-27)35-29(33-18)38-8-6-23(7-9-38)39-16-24-12-25(17-39)41(24)20(3)21-4-5-28(31-13-21)40-15-22(30)14-32-40/h4-5,10-11,13-15,20,23-25H,6-9,12,16-17H2,1-3H3,(H2,33,34,35,36,37).
What are the key properties of 2-[4-[6-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]piperidin-1-yl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
2-[4-[6-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]piperidin-1-yl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine has a molecular weight of 557.68 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]piperidin-1-yl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 156697013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).