N-[(1R,2R)-2-aminocyclohexyl]-4-[[6-[5-(aminomethyl)-3-pyridinyl]pyrimidin-4-yl]amino]benzamide

C23H27N7O — CID 68912626

IUPACN-[(1R,2R)-2-aminocyclohexyl]-4-[[6-[5-(aminomethyl)-3-pyridinyl]pyrimidin-4-yl]amino]benzamide
SMILESNCc1cncc(-c2cc(Nc3ccc(C(=O)N[C@@H]4CCCC[C@H]4N)cc3)ncn2)c1
InChIInChI=1S/C23H27N7O/c24-11-15-9-17(13-26-12-15)21-10-22(28-14-27-21)29-18-7-5-16(6-8-18)23(31)30-20-4-2-1-3-19(20)25/h5-10,12-14,19-20H,1-4,11,24-25H2,(H,30,31)(H,27,28,29)/t19-,20-/m1/s1
InChIKeyRHUIUMFVNGDAGV-WOJBJXKFSA-N
MW417.52 g/mol
LogP2.74
Rot. Bonds6

About N-[(1R,2R)-2-aminocyclohexyl]-4-[[6-[5-(aminomethyl)-3-pyridinyl]pyrimidin-4-yl]amino]benzamide

N-[(1R,2R)-2-aminocyclohexyl]-4-[[6-[5-(aminomethyl)-3-pyridinyl]pyrimidin-4-yl]amino]benzamide (PubChem CID 68912626) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is N-[(1R,2R)-2-aminocyclohexyl]-4-[[6-[5-(aminomethyl)-3-pyridinyl]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-aminocyclohexyl]-4-[[6-[5-(aminomethyl)-3-pyridinyl]pyrimidin-4-yl]amino]benzamide
PubChem CID68912626
Molecular FormulaC23H27N7O
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC NameN-[(1R,2R)-2-aminocyclohexyl]-4-[[6-[5-(aminomethyl)-3-pyridinyl]pyrimidin-4-yl]amino]benzamide
SMILESNCc1cncc(-c2cc(Nc3ccc(C(=O)N[C@@H]4CCCC[C@H]4N)cc3)ncn2)c1
InChIInChI=1S/C23H27N7O/c24-11-15-9-17(13-26-12-15)21-10-22(28-14-27-21)29-18-7-5-16(6-8-18)23(31)30-20-4-2-1-3-19(20)25/h5-10,12-14,19-20H,1-4,11,24-25H2,(H,30,31)(H,27,28,29)/t19-,20-/m1/s1
InChIKeyRHUIUMFVNGDAGV-WOJBJXKFSA-N
XLogP2.74
TPSA131.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(1R,2R)-2-aminocyclohexyl]-4-[[6-[5-(aminomethyl)-3-pyridinyl]pyrimidin-4-yl]amino]benzamide with MolForge

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Related Compounds

N-[(1S,2S)-2-aminocyclohexyl]-4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]benzamide
CID 69177982
N-[(1R,2R)-2-aminocyclohexyl]-4-[[6-[3-(methanesulfonamido)phenyl]pyrimidin-4-yl]amino]benzamide
CID 91592527
N-cyclopentyl-4-[[6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide
CID 50783833
N-(2-aminocyclohexyl)quinoxaline-6-carboxamide
CID 62875728
N-(2-aminocyclohexyl)-4-methylbenzamide
CID 61037352
N-[(1S,2R)-2-aminocyclohexyl]benzamide
CID 15151854
N-[(1S,2S)-2-aminocyclohexyl]benzamide
CID 15151853
N-(2-aminocycloheptyl)-4-chlorobenzamide
CID 63258248
5-(aminomethyl)-N-cyclopropylpyridine-3-carboxamide
CID 84663349
N-(2-aminocyclohexyl)-4-(dimethylamino)benzamide
CID 61037234
4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid
CID 1408950
4-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 46327284

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-aminocyclohexyl]-4-[[6-[5-(aminomethyl)-3-pyridinyl]pyrimidin-4-yl]amino]benzamide?
The IUPAC name of N-[(1R,2R)-2-aminocyclohexyl]-4-[[6-[5-(aminomethyl)-3-pyridinyl]pyrimidin-4-yl]amino]benzamide (CID 68912626) is N-[(1R,2R)-2-aminocyclohexyl]-4-[[6-[5-(aminomethyl)-3-pyridinyl]pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for N-[(1R,2R)-2-aminocyclohexyl]-4-[[6-[5-(aminomethyl)-3-pyridinyl]pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for N-[(1R,2R)-2-aminocyclohexyl]-4-[[6-[5-(aminomethyl)-3-pyridinyl]pyrimidin-4-yl]amino]benzamide is NCc1cncc(-c2cc(Nc3ccc(C(=O)N[C@@H]4CCCC[C@H]4N)cc3)ncn2)c1.
What is the InChIKey of N-[(1R,2R)-2-aminocyclohexyl]-4-[[6-[5-(aminomethyl)-3-pyridinyl]pyrimidin-4-yl]amino]benzamide?
The InChIKey is RHUIUMFVNGDAGV-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H27N7O/c24-11-15-9-17(13-26-12-15)21-10-22(28-14-27-21)29-18-7-5-16(6-8-18)23(31)30-20-4-2-1-3-19(20)25/h5-10,12-14,19-20H,1-4,11,24-25H2,(H,30,31)(H,27,28,29)/t19-,20-/m1/s1.
What are the key properties of N-[(1R,2R)-2-aminocyclohexyl]-4-[[6-[5-(aminomethyl)-3-pyridinyl]pyrimidin-4-yl]amino]benzamide?
N-[(1R,2R)-2-aminocyclohexyl]-4-[[6-[5-(aminomethyl)-3-pyridinyl]pyrimidin-4-yl]amino]benzamide has a molecular weight of 417.52 g/mol, XLogP of 2.74, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-aminocyclohexyl]-4-[[6-[5-(aminomethyl)-3-pyridinyl]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 68912626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).