[2-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone

C30H33N5O3S — CID 25256428

IUPAC[2-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone
SMILESCc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1-c1cc2cc(C(=O)N3CCOCC3)ccc2s1
InChIInChI=1S/C30H33N5O3S/c1-21-20-31-30(32-24-5-7-25(8-6-24)38-17-12-34-10-2-3-11-34)33-28(21)27-19-23-18-22(4-9-26(23)39-27)29(36)35-13-15-37-16-14-35/h4-9,18-20H,2-3,10-17H2,1H3,(H,31,32,33)
InChIKeyDPPVJRCJQCAXDR-UHFFFAOYSA-N
MW543.69 g/mol
LogP5.36
Rot. Bonds8

About [2-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone

[2-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone (PubChem CID 25256428) has the molecular formula C30H33N5O3S and a molecular weight of 543.69 g/mol. Its IUPAC name is [2-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone
PubChem CID25256428
Molecular FormulaC30H33N5O3S
Molecular Weight543.69 g/mol
Exact Mass543.23
IUPAC Name[2-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone
SMILESCc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1-c1cc2cc(C(=O)N3CCOCC3)ccc2s1
InChIInChI=1S/C30H33N5O3S/c1-21-20-31-30(32-24-5-7-25(8-6-24)38-17-12-34-10-2-3-11-34)33-28(21)27-19-23-18-22(4-9-26(23)39-27)29(36)35-13-15-37-16-14-35/h4-9,18-20H,2-3,10-17H2,1H3,(H,31,32,33)
InChIKeyDPPVJRCJQCAXDR-UHFFFAOYSA-N
XLogP5.36
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.69
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Pyrido[2,3-d]pyrimidin-7-one deriv. 29
CID 5328642
(4-(4-(Benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)-2-methoxyphenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone
CID 44406634
3-(5-(Benzo[b]thiophene-2-carboxamido)-2-methylphenyl)-1-(6-(4-(2-(diethylamino)ethoxy)phenylamino)pyrimidin-4-yl)-1-methylurea
CID 44412570
N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 44525942
4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-3-methyl-N-piperidin-4-ylbenzamide
CID 162667927
3-ethoxy-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide
CID 162668508
[4-[[4-(1-Benzothiophen-2-yl)-5-methoxypyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 168293113
[5-[[4-(4-Methoxy-2-pyridinyl)pyrimidin-2-yl]amino]-1-benzothiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 60141647
5-[[4-(4-methoxy-2-pyridinyl)pyrimidin-2-yl]amino]-N,N-dimethyl-1-benzothiophene-2-carboxamide
CID 60141648
N-[4-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)thiophene-2-carboxamide
CID 71203255
7-(2-Methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide
CID 71747369
3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-(1-benzothiophen-2-ylmethyl)benzamide;hydrochloride
CID 135186062

Frequently Asked Questions

What is the IUPAC name of [2-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone (CID 25256428) is [2-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone is Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1-c1cc2cc(C(=O)N3CCOCC3)ccc2s1.
What is the InChIKey of [2-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone?
The InChIKey is DPPVJRCJQCAXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3S/c1-21-20-31-30(32-24-5-7-25(8-6-24)38-17-12-34-10-2-3-11-34)33-28(21)27-19-23-18-22(4-9-26(23)39-27)29(36)35-13-15-37-16-14-35/h4-9,18-20H,2-3,10-17H2,1H3,(H,31,32,33).
What are the key properties of [2-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone?
[2-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone has a molecular weight of 543.69 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 25256428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).