3-amino-5-[(3S)-4-[1-(2-aminopyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-propylpyrazine-2-carboxamide

C25H36ClN9O2 — CID 143284148

IUPAC3-amino-5-[(3S)-4-[1-(2-aminopyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-propylpyrazine-2-carboxamide
SMILESCCCNC(=O)c1nc(Cl)c(N2CCN(C3CCN(C(=O)c4cccnc4N)CC3)[C@@H](CC)C2)nc1N
InChIInChI=1S/C25H36ClN9O2/c1-3-9-30-24(36)19-22(28)32-23(20(26)31-19)34-13-14-35(16(4-2)15-34)17-7-11-33(12-8-17)25(37)18-6-5-10-29-21(18)27/h5-6,10,16-17H,3-4,7-9,11-15H2,1-2H3,(H2,27,29)(H2,28,32)(H,30,36)/t16-/m0/s1
InChIKeyUZAUFCXEKYJRJM-INIZCTEOSA-N
MW530.08 g/mol
LogP2.03
Rot. Bonds7

About 3-amino-5-[(3S)-4-[1-(2-aminopyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-propylpyrazine-2-carboxamide

3-amino-5-[(3S)-4-[1-(2-aminopyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-propylpyrazine-2-carboxamide (PubChem CID 143284148) has the molecular formula C25H36ClN9O2 and a molecular weight of 530.08 g/mol. Its IUPAC name is 3-amino-5-[(3S)-4-[1-(2-aminopyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-propylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-[(3S)-4-[1-(2-aminopyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-propylpyrazine-2-carboxamide
PubChem CID143284148
Molecular FormulaC25H36ClN9O2
Molecular Weight530.08 g/mol
Exact Mass529.27
IUPAC Name3-amino-5-[(3S)-4-[1-(2-aminopyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-propylpyrazine-2-carboxamide
SMILESCCCNC(=O)c1nc(Cl)c(N2CCN(C3CCN(C(=O)c4cccnc4N)CC3)[C@@H](CC)C2)nc1N
InChIInChI=1S/C25H36ClN9O2/c1-3-9-30-24(36)19-22(28)32-23(20(26)31-19)34-13-14-35(16(4-2)15-34)17-7-11-33(12-8-17)25(37)18-6-5-10-29-21(18)27/h5-6,10,16-17H,3-4,7-9,11-15H2,1-2H3,(H2,27,29)(H2,28,32)(H,30,36)/t16-/m0/s1
InChIKeyUZAUFCXEKYJRJM-INIZCTEOSA-N
XLogP2.03
TPSA146.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.08
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[(3S)-4-[1-(2-aminopyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-propylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-5-[(3S)-4-[1-(2-aminopyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-propylpyrazine-2-carboxamide (CID 143284148) is 3-amino-5-[(3S)-4-[1-(2-aminopyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-propylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-5-[(3S)-4-[1-(2-aminopyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-propylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-5-[(3S)-4-[1-(2-aminopyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-propylpyrazine-2-carboxamide is CCCNC(=O)c1nc(Cl)c(N2CCN(C3CCN(C(=O)c4cccnc4N)CC3)[C@@H](CC)C2)nc1N.
What is the InChIKey of 3-amino-5-[(3S)-4-[1-(2-aminopyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-propylpyrazine-2-carboxamide?
The InChIKey is UZAUFCXEKYJRJM-INIZCTEOSA-N. The full InChI is InChI=1S/C25H36ClN9O2/c1-3-9-30-24(36)19-22(28)32-23(20(26)31-19)34-13-14-35(16(4-2)15-34)17-7-11-33(12-8-17)25(37)18-6-5-10-29-21(18)27/h5-6,10,16-17H,3-4,7-9,11-15H2,1-2H3,(H2,27,29)(H2,28,32)(H,30,36)/t16-/m0/s1.
What are the key properties of 3-amino-5-[(3S)-4-[1-(2-aminopyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-propylpyrazine-2-carboxamide?
3-amino-5-[(3S)-4-[1-(2-aminopyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-propylpyrazine-2-carboxamide has a molecular weight of 530.08 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[(3S)-4-[1-(2-aminopyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-propylpyrazine-2-carboxamide is sourced from PubChem (CID 143284148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).