5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-methyl-5-(3-nitrophenyl)-2-pyridinyl]amino]pyridine-2-carboxamide

C24H27N7O3 — CID 90355070

IUPAC5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-methyl-5-(3-nitrophenyl)-2-pyridinyl]amino]pyridine-2-carboxamide
SMILESCc1nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)ccc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H27N7O3/c1-14-18(15-5-4-6-17(11-15)31(33)34)9-10-22(28-14)30-21-12-16(13-27-23(21)24(26)32)29-20-8-3-2-7-19(20)25/h4-6,9-13,19-20,29H,2-3,7-8,25H2,1H3,(H2,26,32)(H,28,30)/t19-,20+/m0/s1
InChIKeyHPMYXJSFYHPNMD-VQTJNVASSA-N
MW461.53 g/mol
LogP3.88
Rot. Bonds7

About 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-methyl-5-(3-nitrophenyl)-2-pyridinyl]amino]pyridine-2-carboxamide

5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-methyl-5-(3-nitrophenyl)-2-pyridinyl]amino]pyridine-2-carboxamide (PubChem CID 90355070) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-methyl-5-(3-nitrophenyl)-2-pyridinyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-methyl-5-(3-nitrophenyl)-2-pyridinyl]amino]pyridine-2-carboxamide
PubChem CID90355070
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Name5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-methyl-5-(3-nitrophenyl)-2-pyridinyl]amino]pyridine-2-carboxamide
SMILESCc1nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)ccc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H27N7O3/c1-14-18(15-5-4-6-17(11-15)31(33)34)9-10-22(28-14)30-21-12-16(13-27-23(21)24(26)32)29-20-8-3-2-7-19(20)25/h4-6,9-13,19-20,29H,2-3,7-8,25H2,1H3,(H2,26,32)(H,28,30)/t19-,20+/m0/s1
InChIKeyHPMYXJSFYHPNMD-VQTJNVASSA-N
XLogP3.88
TPSA162.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-methyl-5-(3-nitrophenyl)-2-pyridinyl]amino]pyridine-2-carboxamide?
The IUPAC name of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-methyl-5-(3-nitrophenyl)-2-pyridinyl]amino]pyridine-2-carboxamide (CID 90355070) is 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-methyl-5-(3-nitrophenyl)-2-pyridinyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-methyl-5-(3-nitrophenyl)-2-pyridinyl]amino]pyridine-2-carboxamide?
The canonical SMILES for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-methyl-5-(3-nitrophenyl)-2-pyridinyl]amino]pyridine-2-carboxamide is Cc1nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)ccc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-methyl-5-(3-nitrophenyl)-2-pyridinyl]amino]pyridine-2-carboxamide?
The InChIKey is HPMYXJSFYHPNMD-VQTJNVASSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-14-18(15-5-4-6-17(11-15)31(33)34)9-10-22(28-14)30-21-12-16(13-27-23(21)24(26)32)29-20-8-3-2-7-19(20)25/h4-6,9-13,19-20,29H,2-3,7-8,25H2,1H3,(H2,26,32)(H,28,30)/t19-,20+/m0/s1.
What are the key properties of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-methyl-5-(3-nitrophenyl)-2-pyridinyl]amino]pyridine-2-carboxamide?
5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-methyl-5-(3-nitrophenyl)-2-pyridinyl]amino]pyridine-2-carboxamide has a molecular weight of 461.53 g/mol, XLogP of 3.88, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-methyl-5-(3-nitrophenyl)-2-pyridinyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 90355070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).