N-cyclopropyl-2-[5-methyl-2-[2-[(2R)-2-methylpiperazin-1-yl]ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide

C24H30N6OS — CID 68857496

IUPACN-cyclopropyl-2-[5-methyl-2-[2-[(2R)-2-methylpiperazin-1-yl]ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide
SMILESCc1cnc(NCCN2CCNC[C@H]2C)nc1-c1cc2c(C(=O)NC3CC3)cccc2s1
InChIInChI=1S/C24H30N6OS/c1-15-13-27-24(26-9-11-30-10-8-25-14-16(30)2)29-22(15)21-12-19-18(4-3-5-20(19)32-21)23(31)28-17-6-7-17/h3-5,12-13,16-17,25H,6-11,14H2,1-2H3,(H,28,31)(H,26,27,29)/t16-/m1/s1
InChIKeyNKSCEUDEPLJZAL-MRXNPFEDSA-N
MW450.61 g/mol
LogP3.26
Rot. Bonds7

About N-cyclopropyl-2-[5-methyl-2-[2-[(2R)-2-methylpiperazin-1-yl]ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide

N-cyclopropyl-2-[5-methyl-2-[2-[(2R)-2-methylpiperazin-1-yl]ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide (PubChem CID 68857496) has the molecular formula C24H30N6OS and a molecular weight of 450.61 g/mol. Its IUPAC name is N-cyclopropyl-2-[5-methyl-2-[2-[(2R)-2-methylpiperazin-1-yl]ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[5-methyl-2-[2-[(2R)-2-methylpiperazin-1-yl]ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide
PubChem CID68857496
Molecular FormulaC24H30N6OS
Molecular Weight450.61 g/mol
Exact Mass450.22
IUPAC NameN-cyclopropyl-2-[5-methyl-2-[2-[(2R)-2-methylpiperazin-1-yl]ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide
SMILESCc1cnc(NCCN2CCNC[C@H]2C)nc1-c1cc2c(C(=O)NC3CC3)cccc2s1
InChIInChI=1S/C24H30N6OS/c1-15-13-27-24(26-9-11-30-10-8-25-14-16(30)2)29-22(15)21-12-19-18(4-3-5-20(19)32-21)23(31)28-17-6-7-17/h3-5,12-13,16-17,25H,6-11,14H2,1-2H3,(H,28,31)(H,26,27,29)/t16-/m1/s1
InChIKeyNKSCEUDEPLJZAL-MRXNPFEDSA-N
XLogP3.26
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[5-methyl-2-[2-[(2R)-2-methylpiperazin-1-yl]ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide?
The IUPAC name of N-cyclopropyl-2-[5-methyl-2-[2-[(2R)-2-methylpiperazin-1-yl]ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide (CID 68857496) is N-cyclopropyl-2-[5-methyl-2-[2-[(2R)-2-methylpiperazin-1-yl]ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide.
What is the SMILES notation for N-cyclopropyl-2-[5-methyl-2-[2-[(2R)-2-methylpiperazin-1-yl]ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide?
The canonical SMILES for N-cyclopropyl-2-[5-methyl-2-[2-[(2R)-2-methylpiperazin-1-yl]ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide is Cc1cnc(NCCN2CCNC[C@H]2C)nc1-c1cc2c(C(=O)NC3CC3)cccc2s1.
What is the InChIKey of N-cyclopropyl-2-[5-methyl-2-[2-[(2R)-2-methylpiperazin-1-yl]ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide?
The InChIKey is NKSCEUDEPLJZAL-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H30N6OS/c1-15-13-27-24(26-9-11-30-10-8-25-14-16(30)2)29-22(15)21-12-19-18(4-3-5-20(19)32-21)23(31)28-17-6-7-17/h3-5,12-13,16-17,25H,6-11,14H2,1-2H3,(H,28,31)(H,26,27,29)/t16-/m1/s1.
What are the key properties of N-cyclopropyl-2-[5-methyl-2-[2-[(2R)-2-methylpiperazin-1-yl]ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide?
N-cyclopropyl-2-[5-methyl-2-[2-[(2R)-2-methylpiperazin-1-yl]ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide has a molecular weight of 450.61 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[5-methyl-2-[2-[(2R)-2-methylpiperazin-1-yl]ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide is sourced from PubChem (CID 68857496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).