2-[2-(cyclohexylamino)-4-pyridinyl]-6-[[(3S)-pyrrolidin-3-yl]amino]pyridine-4-carboxamide

C21H28N6O — CID 46899557

IUPAC2-[2-(cyclohexylamino)-4-pyridinyl]-6-[[(3S)-pyrrolidin-3-yl]amino]pyridine-4-carboxamide
SMILESNC(=O)c1cc(N[C@H]2CCNC2)nc(-c2ccnc(NC3CCCCC3)c2)c1
InChIInChI=1S/C21H28N6O/c22-21(28)15-10-18(27-20(12-15)26-17-7-8-23-13-17)14-6-9-24-19(11-14)25-16-4-2-1-3-5-16/h6,9-12,16-17,23H,1-5,7-8,13H2,(H2,22,28)(H,24,25)(H,26,27)/t17-/m0/s1
InChIKeyWXGCJNLWHYWDFU-KRWDZBQOSA-N
MW380.50 g/mol
LogP2.76
Rot. Bonds6

About 2-[2-(cyclohexylamino)-4-pyridinyl]-6-[[(3S)-pyrrolidin-3-yl]amino]pyridine-4-carboxamide

2-[2-(cyclohexylamino)-4-pyridinyl]-6-[[(3S)-pyrrolidin-3-yl]amino]pyridine-4-carboxamide (PubChem CID 46899557) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 2-[2-(cyclohexylamino)-4-pyridinyl]-6-[[(3S)-pyrrolidin-3-yl]amino]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[2-(cyclohexylamino)-4-pyridinyl]-6-[[(3S)-pyrrolidin-3-yl]amino]pyridine-4-carboxamide
PubChem CID46899557
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name2-[2-(cyclohexylamino)-4-pyridinyl]-6-[[(3S)-pyrrolidin-3-yl]amino]pyridine-4-carboxamide
SMILESNC(=O)c1cc(N[C@H]2CCNC2)nc(-c2ccnc(NC3CCCCC3)c2)c1
InChIInChI=1S/C21H28N6O/c22-21(28)15-10-18(27-20(12-15)26-17-7-8-23-13-17)14-6-9-24-19(11-14)25-16-4-2-1-3-5-16/h6,9-12,16-17,23H,1-5,7-8,13H2,(H2,22,28)(H,24,25)(H,26,27)/t17-/m0/s1
InChIKeyWXGCJNLWHYWDFU-KRWDZBQOSA-N
XLogP2.76
TPSA104.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexylamino)-4-pyridinyl]-6-[[(3S)-pyrrolidin-3-yl]amino]pyridine-4-carboxamide?
The IUPAC name of 2-[2-(cyclohexylamino)-4-pyridinyl]-6-[[(3S)-pyrrolidin-3-yl]amino]pyridine-4-carboxamide (CID 46899557) is 2-[2-(cyclohexylamino)-4-pyridinyl]-6-[[(3S)-pyrrolidin-3-yl]amino]pyridine-4-carboxamide.
What is the SMILES notation for 2-[2-(cyclohexylamino)-4-pyridinyl]-6-[[(3S)-pyrrolidin-3-yl]amino]pyridine-4-carboxamide?
The canonical SMILES for 2-[2-(cyclohexylamino)-4-pyridinyl]-6-[[(3S)-pyrrolidin-3-yl]amino]pyridine-4-carboxamide is NC(=O)c1cc(N[C@H]2CCNC2)nc(-c2ccnc(NC3CCCCC3)c2)c1.
What is the InChIKey of 2-[2-(cyclohexylamino)-4-pyridinyl]-6-[[(3S)-pyrrolidin-3-yl]amino]pyridine-4-carboxamide?
The InChIKey is WXGCJNLWHYWDFU-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28N6O/c22-21(28)15-10-18(27-20(12-15)26-17-7-8-23-13-17)14-6-9-24-19(11-14)25-16-4-2-1-3-5-16/h6,9-12,16-17,23H,1-5,7-8,13H2,(H2,22,28)(H,24,25)(H,26,27)/t17-/m0/s1.
What are the key properties of 2-[2-(cyclohexylamino)-4-pyridinyl]-6-[[(3S)-pyrrolidin-3-yl]amino]pyridine-4-carboxamide?
2-[2-(cyclohexylamino)-4-pyridinyl]-6-[[(3S)-pyrrolidin-3-yl]amino]pyridine-4-carboxamide has a molecular weight of 380.50 g/mol, XLogP of 2.76, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexylamino)-4-pyridinyl]-6-[[(3S)-pyrrolidin-3-yl]amino]pyridine-4-carboxamide is sourced from PubChem (CID 46899557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).