methyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-3-(cyclopropylmethylamino)pyrazine-2-carboxylate

C27H36Cl2N8O3 — CID 58767455

IUPACmethyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-3-(cyclopropylmethylamino)pyrazine-2-carboxylate
SMILESCC[C@H]1CN(c2nc(NCC3CC3)c(C(=O)OC)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIInChI=1S/C27H36Cl2N8O3/c1-3-17-15-36(25-22(29)33-21(27(39)40-2)24(34-25)31-14-16-4-5-16)12-13-37(17)18-8-10-35(11-9-18)26(38)19-6-7-20(28)32-23(19)30/h6-7,16-18H,3-5,8-15H2,1-2H3,(H2,30,32)(H,31,34)/t17-/m0/s1
InChIKeyLCOWTRNXCZQFKH-KRWDZBQOSA-N
MW591.54 g/mol
LogP3.57
Rot. Bonds8

About methyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-3-(cyclopropylmethylamino)pyrazine-2-carboxylate

methyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-3-(cyclopropylmethylamino)pyrazine-2-carboxylate (PubChem CID 58767455) has the molecular formula C27H36Cl2N8O3 and a molecular weight of 591.54 g/mol. Its IUPAC name is methyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-3-(cyclopropylmethylamino)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-3-(cyclopropylmethylamino)pyrazine-2-carboxylate
PubChem CID58767455
Molecular FormulaC27H36Cl2N8O3
Molecular Weight591.54 g/mol
Exact Mass590.23
IUPAC Namemethyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-3-(cyclopropylmethylamino)pyrazine-2-carboxylate
SMILESCC[C@H]1CN(c2nc(NCC3CC3)c(C(=O)OC)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIInChI=1S/C27H36Cl2N8O3/c1-3-17-15-36(25-22(29)33-21(27(39)40-2)24(34-25)31-14-16-4-5-16)12-13-37(17)18-8-10-35(11-9-18)26(38)19-6-7-20(28)32-23(19)30/h6-7,16-18H,3-5,8-15H2,1-2H3,(H2,30,32)(H,31,34)/t17-/m0/s1
InChIKeyLCOWTRNXCZQFKH-KRWDZBQOSA-N
XLogP3.57
TPSA129.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.54
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-3-(cyclopropylmethylamino)pyrazine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-3-(cyclopropylmethylamino)pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-3-(cyclopropylmethylamino)pyrazine-2-carboxylate (CID 58767455) is methyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-3-(cyclopropylmethylamino)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-3-(cyclopropylmethylamino)pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-3-(cyclopropylmethylamino)pyrazine-2-carboxylate is CC[C@H]1CN(c2nc(NCC3CC3)c(C(=O)OC)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1.
What is the InChIKey of methyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-3-(cyclopropylmethylamino)pyrazine-2-carboxylate?
The InChIKey is LCOWTRNXCZQFKH-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H36Cl2N8O3/c1-3-17-15-36(25-22(29)33-21(27(39)40-2)24(34-25)31-14-16-4-5-16)12-13-37(17)18-8-10-35(11-9-18)26(38)19-6-7-20(28)32-23(19)30/h6-7,16-18H,3-5,8-15H2,1-2H3,(H2,30,32)(H,31,34)/t17-/m0/s1.
What are the key properties of methyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-3-(cyclopropylmethylamino)pyrazine-2-carboxylate?
methyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-3-(cyclopropylmethylamino)pyrazine-2-carboxylate has a molecular weight of 591.54 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-3-(cyclopropylmethylamino)pyrazine-2-carboxylate is sourced from PubChem (CID 58767455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).