4-bromo-N-[(1R,2S)-2-[[(3R)-1-[4-(2-methyltetrazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine

C25H32BrN7 — CID 149329545

IUPAC4-bromo-N-[(1R,2S)-2-[[(3R)-1-[4-(2-methyltetrazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine
SMILESCn1nnc(-c2ccc(N3CCC[C@H](C[C@@H]4CCCC[C@H]4Nc4cc(Br)ccn4)C3)cc2)n1
InChIInChI=1S/C25H32BrN7/c1-32-30-25(29-31-32)19-8-10-22(11-9-19)33-14-4-5-18(17-33)15-20-6-2-3-7-23(20)28-24-16-21(26)12-13-27-24/h8-13,16,18,20,23H,2-7,14-15,17H2,1H3,(H,27,28)/t18-,20+,23-/m1/s1
InChIKeyYCASPIWGOMDJLD-QMHWCDLVSA-N
MW510.48 g/mol
LogP5.31
Rot. Bonds6

About 4-bromo-N-[(1R,2S)-2-[[(3R)-1-[4-(2-methyltetrazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine

4-bromo-N-[(1R,2S)-2-[[(3R)-1-[4-(2-methyltetrazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine (PubChem CID 149329545) has the molecular formula C25H32BrN7 and a molecular weight of 510.48 g/mol. Its IUPAC name is 4-bromo-N-[(1R,2S)-2-[[(3R)-1-[4-(2-methyltetrazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine.

Molecular Properties

Compound Name4-bromo-N-[(1R,2S)-2-[[(3R)-1-[4-(2-methyltetrazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine
PubChem CID149329545
Molecular FormulaC25H32BrN7
Molecular Weight510.48 g/mol
Exact Mass509.19
IUPAC Name4-bromo-N-[(1R,2S)-2-[[(3R)-1-[4-(2-methyltetrazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine
SMILESCn1nnc(-c2ccc(N3CCC[C@H](C[C@@H]4CCCC[C@H]4Nc4cc(Br)ccn4)C3)cc2)n1
InChIInChI=1S/C25H32BrN7/c1-32-30-25(29-31-32)19-8-10-22(11-9-19)33-14-4-5-18(17-33)15-20-6-2-3-7-23(20)28-24-16-21(26)12-13-27-24/h8-13,16,18,20,23H,2-7,14-15,17H2,1H3,(H,27,28)/t18-,20+,23-/m1/s1
InChIKeyYCASPIWGOMDJLD-QMHWCDLVSA-N
XLogP5.31
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.48
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-pyridin-4-yl-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine
CID 146829053
4-(3-pyrrolidin-1-ylphenyl)-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine
CID 158055483
3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide
CID 160513409
2-[3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]phenyl]propan-2-ol
CID 148602287
(1R)-1-[3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]phenyl]ethanol
CID 159463248
N-[(1R,2S)-2-[[(3R)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]-4-[3-(trifluoromethoxy)phenyl]pyridin-2-amine
CID 160661961
4-[3-(methylsulfonylmethyl)phenyl]-N-[(1R,2S)-2-[[(3R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine
CID 147588038
tert-butyl (Z)-3-[2-[[(1R,2S)-2-[[1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate;tert-butyl (E)-3-[2-[[(1R,2S)-2-[[1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate
CID 160528172
N-methyl-3-[2-[[(1R,2S)-2-[[(3R)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide
CID 158885496
trans-(1R,2R)-1-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-2-N-[4-(4-aminophenyl)-2-pyridinyl]cyclohexane-1,2-diamine
CID 89394068
3-[2-[[(1R,2S)-2-[[(3R)-1-(5-cyanopyrimidin-2-yl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide
CID 147789775
N-[(1R,2S)-2-[[(3R)-1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]-4-phenylpyrimidin-2-amine
CID 157439335

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1R,2S)-2-[[(3R)-1-[4-(2-methyltetrazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine?
The IUPAC name of 4-bromo-N-[(1R,2S)-2-[[(3R)-1-[4-(2-methyltetrazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine (CID 149329545) is 4-bromo-N-[(1R,2S)-2-[[(3R)-1-[4-(2-methyltetrazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine.
What is the SMILES notation for 4-bromo-N-[(1R,2S)-2-[[(3R)-1-[4-(2-methyltetrazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine?
The canonical SMILES for 4-bromo-N-[(1R,2S)-2-[[(3R)-1-[4-(2-methyltetrazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine is Cn1nnc(-c2ccc(N3CCC[C@H](C[C@@H]4CCCC[C@H]4Nc4cc(Br)ccn4)C3)cc2)n1.
What is the InChIKey of 4-bromo-N-[(1R,2S)-2-[[(3R)-1-[4-(2-methyltetrazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine?
The InChIKey is YCASPIWGOMDJLD-QMHWCDLVSA-N. The full InChI is InChI=1S/C25H32BrN7/c1-32-30-25(29-31-32)19-8-10-22(11-9-19)33-14-4-5-18(17-33)15-20-6-2-3-7-23(20)28-24-16-21(26)12-13-27-24/h8-13,16,18,20,23H,2-7,14-15,17H2,1H3,(H,27,28)/t18-,20+,23-/m1/s1.
What are the key properties of 4-bromo-N-[(1R,2S)-2-[[(3R)-1-[4-(2-methyltetrazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine?
4-bromo-N-[(1R,2S)-2-[[(3R)-1-[4-(2-methyltetrazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine has a molecular weight of 510.48 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1R,2S)-2-[[(3R)-1-[4-(2-methyltetrazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine is sourced from PubChem (CID 149329545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).