trans-(1S,3S)-1-N-(5-bromopyrimidin-2-yl)-3-N-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]cyclopentane-1,3-diamine

C23H24BrN7O — CID 171801050

IUPACtrans-(1S,3S)-1-N-(5-bromopyrimidin-2-yl)-3-N-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]cyclopentane-1,3-diamine
SMILESCOc1ccc(Cn2c(N[C@H]3CC[C@H](Nc4ncc(Br)cn4)C3)nc3cccnc32)cc1
InChIInChI=1S/C23H24BrN7O/c1-32-19-8-4-15(5-9-19)14-31-21-20(3-2-10-25-21)30-23(31)29-18-7-6-17(11-18)28-22-26-12-16(24)13-27-22/h2-5,8-10,12-13,17-18H,6-7,11,14H2,1H3,(H,29,30)(H,26,27,28)/t17-,18-/m0/s1
InChIKeyUXKVCEAMTNAVFJ-ROUUACIJSA-N
MW494.40 g/mol
LogP4.49
Rot. Bonds7

About trans-(1S,3S)-1-N-(5-bromopyrimidin-2-yl)-3-N-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]cyclopentane-1,3-diamine

trans-(1S,3S)-1-N-(5-bromopyrimidin-2-yl)-3-N-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]cyclopentane-1,3-diamine (PubChem CID 171801050) has the molecular formula C23H24BrN7O and a molecular weight of 494.40 g/mol. Its IUPAC name is trans-(1S,3S)-1-N-(5-bromopyrimidin-2-yl)-3-N-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]cyclopentane-1,3-diamine.

Molecular Properties

Compound Nametrans-(1S,3S)-1-N-(5-bromopyrimidin-2-yl)-3-N-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]cyclopentane-1,3-diamine
PubChem CID171801050
Molecular FormulaC23H24BrN7O
Molecular Weight494.40 g/mol
Exact Mass493.12
IUPAC Nametrans-(1S,3S)-1-N-(5-bromopyrimidin-2-yl)-3-N-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]cyclopentane-1,3-diamine
SMILESCOc1ccc(Cn2c(N[C@H]3CC[C@H](Nc4ncc(Br)cn4)C3)nc3cccnc32)cc1
InChIInChI=1S/C23H24BrN7O/c1-32-19-8-4-15(5-9-19)14-31-21-20(3-2-10-25-21)30-23(31)29-18-7-6-17(11-18)28-22-26-12-16(24)13-27-22/h2-5,8-10,12-13,17-18H,6-7,11,14H2,1H3,(H,29,30)(H,26,27,28)/t17-,18-/m0/s1
InChIKeyUXKVCEAMTNAVFJ-ROUUACIJSA-N
XLogP4.49
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.40
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze trans-(1S,3S)-1-N-(5-bromopyrimidin-2-yl)-3-N-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]cyclopentane-1,3-diamine with MolForge

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Related Compounds

7-butyl-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 3641059
4-N-(3-bromophenyl)-6-N-[(4-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine
CID 5328263
9-butyl-8-(4-methoxybenzyl)-9H-purin-6-amine
CID 5289227
2-(4-Methoxyphenyl)imidazo[1,2-a]pyridine
CID 694963
2-Pyrimidinamine, N-(2-methoxyphenyl)-4-(2-phenyl-1H-imidazol-1-yl)-
CID 5329418
2,4-Disubstituted Pyrimidine 2f
CID 5329419
2,4-Disubstituted Pyrimidine 2g
CID 5329420
6-(4-methoxyphenyl)-7-methyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538782
6-(4-methoxyphenyl)-7-propyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538784
6-phenyl[5H]pyrrolo[2,3-b]pyrazine (aloisine) 36
CID 6538786
6-phenyl[5H]pyrrolo[2,3-b]pyrazine (aloisine) 34
CID 6538787
7-(cyclopropylmethyl)-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538789

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-1-N-(5-bromopyrimidin-2-yl)-3-N-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]cyclopentane-1,3-diamine?
The IUPAC name of trans-(1S,3S)-1-N-(5-bromopyrimidin-2-yl)-3-N-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]cyclopentane-1,3-diamine (CID 171801050) is trans-(1S,3S)-1-N-(5-bromopyrimidin-2-yl)-3-N-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]cyclopentane-1,3-diamine.
What is the SMILES notation for trans-(1S,3S)-1-N-(5-bromopyrimidin-2-yl)-3-N-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]cyclopentane-1,3-diamine?
The canonical SMILES for trans-(1S,3S)-1-N-(5-bromopyrimidin-2-yl)-3-N-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]cyclopentane-1,3-diamine is COc1ccc(Cn2c(N[C@H]3CC[C@H](Nc4ncc(Br)cn4)C3)nc3cccnc32)cc1.
What is the InChIKey of trans-(1S,3S)-1-N-(5-bromopyrimidin-2-yl)-3-N-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]cyclopentane-1,3-diamine?
The InChIKey is UXKVCEAMTNAVFJ-ROUUACIJSA-N. The full InChI is InChI=1S/C23H24BrN7O/c1-32-19-8-4-15(5-9-19)14-31-21-20(3-2-10-25-21)30-23(31)29-18-7-6-17(11-18)28-22-26-12-16(24)13-27-22/h2-5,8-10,12-13,17-18H,6-7,11,14H2,1H3,(H,29,30)(H,26,27,28)/t17-,18-/m0/s1.
What are the key properties of trans-(1S,3S)-1-N-(5-bromopyrimidin-2-yl)-3-N-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]cyclopentane-1,3-diamine?
trans-(1S,3S)-1-N-(5-bromopyrimidin-2-yl)-3-N-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]cyclopentane-1,3-diamine has a molecular weight of 494.40 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-1-N-(5-bromopyrimidin-2-yl)-3-N-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]cyclopentane-1,3-diamine is sourced from PubChem (CID 171801050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).