3-amino-5-[(3S)-4-[1-[(2-amino-6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide

C22H31Cl2N9O — CID 58767381

IUPAC3-amino-5-[(3S)-4-[1-[(2-amino-6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)nc2N)CC1
InChIInChI=1S/C22H31Cl2N9O/c1-2-14-12-32(22-18(24)29-17(21(27)34)20(26)30-22)9-10-33(14)15-5-7-31(8-6-15)11-13-3-4-16(23)28-19(13)25/h3-4,14-15H,2,5-12H2,1H3,(H2,25,28)(H2,26,30)(H2,27,34)/t14-/m0/s1
InChIKeyFFEJZGWQJZHDQU-AWEZNQCLSA-N
MW508.46 g/mol
LogP2.01
Rot. Bonds6

About 3-amino-5-[(3S)-4-[1-[(2-amino-6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide

3-amino-5-[(3S)-4-[1-[(2-amino-6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide (PubChem CID 58767381) has the molecular formula C22H31Cl2N9O and a molecular weight of 508.46 g/mol. Its IUPAC name is 3-amino-5-[(3S)-4-[1-[(2-amino-6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-[(3S)-4-[1-[(2-amino-6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide
PubChem CID58767381
Molecular FormulaC22H31Cl2N9O
Molecular Weight508.46 g/mol
Exact Mass507.20
IUPAC Name3-amino-5-[(3S)-4-[1-[(2-amino-6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)nc2N)CC1
InChIInChI=1S/C22H31Cl2N9O/c1-2-14-12-32(22-18(24)29-17(21(27)34)20(26)30-22)9-10-33(14)15-5-7-31(8-6-15)11-13-3-4-16(23)28-19(13)25/h3-4,14-15H,2,5-12H2,1H3,(H2,25,28)(H2,26,30)(H2,27,34)/t14-/m0/s1
InChIKeyFFEJZGWQJZHDQU-AWEZNQCLSA-N
XLogP2.01
TPSA143.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.46
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[(3S)-4-[1-[(2-amino-6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3-amino-5-[(3S)-4-[1-[(2-amino-6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide (CID 58767381) is 3-amino-5-[(3S)-4-[1-[(2-amino-6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-5-[(3S)-4-[1-[(2-amino-6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3-amino-5-[(3S)-4-[1-[(2-amino-6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)nc2N)CC1.
What is the InChIKey of 3-amino-5-[(3S)-4-[1-[(2-amino-6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide?
The InChIKey is FFEJZGWQJZHDQU-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H31Cl2N9O/c1-2-14-12-32(22-18(24)29-17(21(27)34)20(26)30-22)9-10-33(14)15-5-7-31(8-6-15)11-13-3-4-16(23)28-19(13)25/h3-4,14-15H,2,5-12H2,1H3,(H2,25,28)(H2,26,30)(H2,27,34)/t14-/m0/s1.
What are the key properties of 3-amino-5-[(3S)-4-[1-[(2-amino-6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide?
3-amino-5-[(3S)-4-[1-[(2-amino-6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide has a molecular weight of 508.46 g/mol, XLogP of 2.01, 6 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-amino-6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 58767381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).