tert-butyl 2-[(3R)-1-[5-carbamoyl-3-ethyl-6-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazin-2-yl]pyrrolidin-3-yl]acetate

About tert-butyl 2-[(3R)-1-[5-carbamoyl-3-ethyl-6-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazin-2-yl]pyrrolidin-3-yl]acetate

tert-butyl 2-[(3R)-1-[5-carbamoyl-3-ethyl-6-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazin-2-yl]pyrrolidin-3-yl]acetate (PubChem CID 161283079) has the molecular formula C34H52N8O3 and a molecular weight of 620.84 g/mol. Its IUPAC name is tert-butyl 2-[(3R)-1-[5-carbamoyl-3-ethyl-6-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazin-2-yl]pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Name	tert-butyl 2-[(3R)-1-[5-carbamoyl-3-ethyl-6-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazin-2-yl]pyrrolidin-3-yl]acetate
PubChem CID	161283079
Molecular Formula	C34H52N8O3
Molecular Weight	620.84 g/mol
Exact Mass	620.42
IUPAC Name	tert-butyl 2-[(3R)-1-[5-carbamoyl-3-ethyl-6-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazin-2-yl]pyrrolidin-3-yl]acetate
SMILES	CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C)c2)nc1N1CC[C@H](CC(=O)OC(C)(C)C)C1
InChI	InChI=1S/C34H52N8O3/c1-7-27-33(42-13-10-24(22-42)21-29(43)45-34(3,4)5)38-32(30(37-27)31(35)44)36-25-8-9-28(23(2)20-25)41-14-11-26(12-15-41)40-18-16-39(6)17-19-40/h8-9,20,24,26H,7,10-19,21-22H2,1-6H3,(H2,35,44)(H,36,38)/t24-/m1/s1
InChIKey	VFIRPVRAYDRPMW-XMMPIXPASA-N
XLogP	3.96
TPSA	120.16 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	9
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.84
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R)-1-[5-carbamoyl-3-ethyl-6-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazin-2-yl]pyrrolidin-3-yl]acetate?

The IUPAC name of tert-butyl 2-[(3R)-1-[5-carbamoyl-3-ethyl-6-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazin-2-yl]pyrrolidin-3-yl]acetate (CID 161283079) is tert-butyl 2-[(3R)-1-[5-carbamoyl-3-ethyl-6-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazin-2-yl]pyrrolidin-3-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(3R)-1-[5-carbamoyl-3-ethyl-6-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazin-2-yl]pyrrolidin-3-yl]acetate?

The canonical SMILES for tert-butyl 2-[(3R)-1-[5-carbamoyl-3-ethyl-6-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazin-2-yl]pyrrolidin-3-yl]acetate is CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C)c2)nc1N1CC[C@H](CC(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl 2-[(3R)-1-[5-carbamoyl-3-ethyl-6-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazin-2-yl]pyrrolidin-3-yl]acetate?

The InChIKey is VFIRPVRAYDRPMW-XMMPIXPASA-N. The full InChI is InChI=1S/C34H52N8O3/c1-7-27-33(42-13-10-24(22-42)21-29(43)45-34(3,4)5)38-32(30(37-27)31(35)44)36-25-8-9-28(23(2)20-25)41-14-11-26(12-15-41)40-18-16-39(6)17-19-40/h8-9,20,24,26H,7,10-19,21-22H2,1-6H3,(H2,35,44)(H,36,38)/t24-/m1/s1.

What are the key properties of tert-butyl 2-[(3R)-1-[5-carbamoyl-3-ethyl-6-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazin-2-yl]pyrrolidin-3-yl]acetate?

tert-butyl 2-[(3R)-1-[5-carbamoyl-3-ethyl-6-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazin-2-yl]pyrrolidin-3-yl]acetate has a molecular weight of 620.84 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(3R)-1-[5-carbamoyl-3-ethyl-6-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazin-2-yl]pyrrolidin-3-yl]acetate is sourced from PubChem (CID 161283079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).