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

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 Name	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
Molecular Formula	C28H40Cl2N10O2
Molecular Weight	619.60 g/mol
Exact Mass	618.27
IUPAC Name	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
SMILES	CC[C@H]1CN(c2nc(N)c(C(=O)NCCN3CCCC3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChI	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
InChIKey	PSPRAHMIZSPLPZ-SFHVURJKSA-N
XLogP	2.37
TPSA	149.84 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	8
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.60
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

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).