N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine

C28H34F2N4 — CID 58199676

IUPACN-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine
SMILESCCN(Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1)C[C@H]1CCCNC1
InChIInChI=1S/C28H34F2N4/c1-2-34(20-23-8-5-12-31-18-23)19-22-7-3-9-24(14-22)27-11-13-32-28(33-27)10-4-6-21-15-25(29)17-26(30)16-21/h3,7,9,11,13-17,23,31H,2,4-6,8,10,12,18-20H2,1H3/t23-/m0/s1
InChIKeyBNDGDUBJOGRAGV-QHCPKHFHSA-N
MW464.60 g/mol
LogP5.42
Rot. Bonds10

About N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine

N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine (PubChem CID 58199676) has the molecular formula C28H34F2N4 and a molecular weight of 464.60 g/mol. Its IUPAC name is N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine
PubChem CID58199676
Molecular FormulaC28H34F2N4
Molecular Weight464.60 g/mol
Exact Mass464.28
IUPAC NameN-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine
SMILESCCN(Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1)C[C@H]1CCCNC1
InChIInChI=1S/C28H34F2N4/c1-2-34(20-23-8-5-12-31-18-23)19-22-7-3-9-24(14-22)27-11-13-32-28(33-27)10-4-6-21-15-25(29)17-26(30)16-21/h3,7,9,11,13-17,23,31H,2,4-6,8,10,12,18-20H2,1H3/t23-/m0/s1
InChIKeyBNDGDUBJOGRAGV-QHCPKHFHSA-N
XLogP5.42
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.60
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Azd-3839
CID 46202416
SB-220025
CID 5164
L-790070
CID 9806182
Crozbaciclib
CID 129202507
4-[5-[2-(1-phenyl-ethylamino)-pyrimidin-4-yl]-1-methyl-4-(3-trifluoromethylphenyl)-1H-imidazol-2-yl]-piperidine
CID 447721
(6,7-Difluoro-quinazolin-4-YL)-(1-methyl-2,2-diphenyl-ethyl)-amine
CID 5496989
VK-19911
CID 9797240
SB-242235
CID 9863367
Jnj-38893777
CID 16742146
(4-tert-Butyl-phenyl)-[7-(3-trifluoromethyl-pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-amine
CID 24782891
2-isopropyl-7-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 52949700
4-(3-cyclohexyl-5-(4-fluoro-phenyl)-3H-imidazol-4-yl)pyrimidin-2-ylamine
CID 11681588

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine?
The IUPAC name of N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine (CID 58199676) is N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine is CCN(Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1)C[C@H]1CCCNC1.
What is the InChIKey of N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine?
The InChIKey is BNDGDUBJOGRAGV-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H34F2N4/c1-2-34(20-23-8-5-12-31-18-23)19-22-7-3-9-24(14-22)27-11-13-32-28(33-27)10-4-6-21-15-25(29)17-26(30)16-21/h3,7,9,11,13-17,23,31H,2,4-6,8,10,12,18-20H2,1H3/t23-/m0/s1.
What are the key properties of N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine?
N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine has a molecular weight of 464.60 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine is sourced from PubChem (CID 58199676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).