3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-pyrrolidin-1-ylethyl)pyrazine-2-carboxamide

C28H40Cl2N10O2 — CID 58767448

IUPAC3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-pyrrolidin-1-ylethyl)pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NCCN3CCCC3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIInChI=1S/C28H40Cl2N10O2/c1-2-18-17-39(26-23(30)35-22(25(32)36-26)27(41)33-9-14-37-10-3-4-11-37)15-16-40(18)19-7-12-38(13-8-19)28(42)20-5-6-21(29)34-24(20)31/h5-6,18-19H,2-4,7-17H2,1H3,(H2,31,34)(H2,32,36)(H,33,41)/t18-/m0/s1
InChIKeyPSPRAHMIZSPLPZ-SFHVURJKSA-N
MW619.60 g/mol
LogP2.37
Rot. Bonds8

About 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-pyrrolidin-1-ylethyl)pyrazine-2-carboxamide

3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-pyrrolidin-1-ylethyl)pyrazine-2-carboxamide (PubChem CID 58767448) has the molecular formula C28H40Cl2N10O2 and a molecular weight of 619.60 g/mol. Its IUPAC name is 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-pyrrolidin-1-ylethyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-pyrrolidin-1-ylethyl)pyrazine-2-carboxamide
PubChem CID58767448
Molecular FormulaC28H40Cl2N10O2
Molecular Weight619.60 g/mol
Exact Mass618.27
IUPAC Name3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-pyrrolidin-1-ylethyl)pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NCCN3CCCC3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIInChI=1S/C28H40Cl2N10O2/c1-2-18-17-39(26-23(30)35-22(25(32)36-26)27(41)33-9-14-37-10-3-4-11-37)15-16-40(18)19-7-12-38(13-8-19)28(42)20-5-6-21(29)34-24(20)31/h5-6,18-19H,2-4,7-17H2,1H3,(H2,31,34)(H2,32,36)(H,33,41)/t18-/m0/s1
InChIKeyPSPRAHMIZSPLPZ-SFHVURJKSA-N
XLogP2.37
TPSA149.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.60
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-pyrrolidin-1-ylethyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-pyrrolidin-1-ylethyl)pyrazine-2-carboxamide (CID 58767448) is 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-pyrrolidin-1-ylethyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-pyrrolidin-1-ylethyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-pyrrolidin-1-ylethyl)pyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(=O)NCCN3CCCC3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1.
What is the InChIKey of 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-pyrrolidin-1-ylethyl)pyrazine-2-carboxamide?
The InChIKey is PSPRAHMIZSPLPZ-SFHVURJKSA-N. The full InChI is InChI=1S/C28H40Cl2N10O2/c1-2-18-17-39(26-23(30)35-22(25(32)36-26)27(41)33-9-14-37-10-3-4-11-37)15-16-40(18)19-7-12-38(13-8-19)28(42)20-5-6-21(29)34-24(20)31/h5-6,18-19H,2-4,7-17H2,1H3,(H2,31,34)(H2,32,36)(H,33,41)/t18-/m0/s1.
What are the key properties of 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-pyrrolidin-1-ylethyl)pyrazine-2-carboxamide?
3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-pyrrolidin-1-ylethyl)pyrazine-2-carboxamide has a molecular weight of 619.60 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-pyrrolidin-1-ylethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 58767448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).