5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(1-benzyltriazol-4-yl)-2-pyridinyl]amino]pyridine-2-carboxamide

C26H29N9O — CID 90354624

IUPAC5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(1-benzyltriazol-4-yl)-2-pyridinyl]amino]pyridine-2-carboxamide
SMILESNC(=O)c1ncc(N[C@@H]2CCCC[C@@H]2N)cc1Nc1cccc(-c2cn(Cc3ccccc3)nn2)n1
InChIInChI=1S/C26H29N9O/c27-19-9-4-5-10-20(19)30-18-13-22(25(26(28)36)29-14-18)32-24-12-6-11-21(31-24)23-16-35(34-33-23)15-17-7-2-1-3-8-17/h1-3,6-8,11-14,16,19-20,30H,4-5,9-10,15,27H2,(H2,28,36)(H,31,32)/t19-,20+/m0/s1
InChIKeyHGPMNIQMWGOHEB-VQTJNVASSA-N
MW483.58 g/mol
LogP3.31
Rot. Bonds8

About 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(1-benzyltriazol-4-yl)-2-pyridinyl]amino]pyridine-2-carboxamide

5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(1-benzyltriazol-4-yl)-2-pyridinyl]amino]pyridine-2-carboxamide (PubChem CID 90354624) has the molecular formula C26H29N9O and a molecular weight of 483.58 g/mol. Its IUPAC name is 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(1-benzyltriazol-4-yl)-2-pyridinyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(1-benzyltriazol-4-yl)-2-pyridinyl]amino]pyridine-2-carboxamide
PubChem CID90354624
Molecular FormulaC26H29N9O
Molecular Weight483.58 g/mol
Exact Mass483.25
IUPAC Name5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(1-benzyltriazol-4-yl)-2-pyridinyl]amino]pyridine-2-carboxamide
SMILESNC(=O)c1ncc(N[C@@H]2CCCC[C@@H]2N)cc1Nc1cccc(-c2cn(Cc3ccccc3)nn2)n1
InChIInChI=1S/C26H29N9O/c27-19-9-4-5-10-20(19)30-18-13-22(25(26(28)36)29-14-18)32-24-12-6-11-21(31-24)23-16-35(34-33-23)15-17-7-2-1-3-8-17/h1-3,6-8,11-14,16,19-20,30H,4-5,9-10,15,27H2,(H2,28,36)(H,31,32)/t19-,20+/m0/s1
InChIKeyHGPMNIQMWGOHEB-VQTJNVASSA-N
XLogP3.31
TPSA149.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(1-benzyltriazol-4-yl)-2-pyridinyl]amino]pyridine-2-carboxamide?
The IUPAC name of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(1-benzyltriazol-4-yl)-2-pyridinyl]amino]pyridine-2-carboxamide (CID 90354624) is 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(1-benzyltriazol-4-yl)-2-pyridinyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(1-benzyltriazol-4-yl)-2-pyridinyl]amino]pyridine-2-carboxamide?
The canonical SMILES for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(1-benzyltriazol-4-yl)-2-pyridinyl]amino]pyridine-2-carboxamide is NC(=O)c1ncc(N[C@@H]2CCCC[C@@H]2N)cc1Nc1cccc(-c2cn(Cc3ccccc3)nn2)n1.
What is the InChIKey of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(1-benzyltriazol-4-yl)-2-pyridinyl]amino]pyridine-2-carboxamide?
The InChIKey is HGPMNIQMWGOHEB-VQTJNVASSA-N. The full InChI is InChI=1S/C26H29N9O/c27-19-9-4-5-10-20(19)30-18-13-22(25(26(28)36)29-14-18)32-24-12-6-11-21(31-24)23-16-35(34-33-23)15-17-7-2-1-3-8-17/h1-3,6-8,11-14,16,19-20,30H,4-5,9-10,15,27H2,(H2,28,36)(H,31,32)/t19-,20+/m0/s1.
What are the key properties of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(1-benzyltriazol-4-yl)-2-pyridinyl]amino]pyridine-2-carboxamide?
5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(1-benzyltriazol-4-yl)-2-pyridinyl]amino]pyridine-2-carboxamide has a molecular weight of 483.58 g/mol, XLogP of 3.31, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(1-benzyltriazol-4-yl)-2-pyridinyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 90354624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).