N-[2-(dimethylamino)ethyl]-3,5-dimethoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide

C27H31N5O3S — CID 127024864

IUPACN-[2-(dimethylamino)ethyl]-3,5-dimethoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide
SMILESCOc1cc(C(=O)NCCN(C)C)cc(OC)c1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2s1
InChIInChI=1S/C27H31N5O3S/c1-17(18-9-7-6-8-10-18)31-25-20-15-23(36-27(20)30-16-29-25)24-21(34-4)13-19(14-22(24)35-5)26(33)28-11-12-32(2)3/h6-10,13-17H,11-12H2,1-5H3,(H,28,33)(H,29,30,31)/t17-/m1/s1
InChIKeyZKSWWQOGYYSNIO-QGZVFWFLSA-N
MW505.64 g/mol
LogP4.84
Rot. Bonds10

About N-[2-(dimethylamino)ethyl]-3,5-dimethoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide

N-[2-(dimethylamino)ethyl]-3,5-dimethoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide (PubChem CID 127024864) has the molecular formula C27H31N5O3S and a molecular weight of 505.64 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3,5-dimethoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3,5-dimethoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide
PubChem CID127024864
Molecular FormulaC27H31N5O3S
Molecular Weight505.64 g/mol
Exact Mass505.21
IUPAC NameN-[2-(dimethylamino)ethyl]-3,5-dimethoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide
SMILESCOc1cc(C(=O)NCCN(C)C)cc(OC)c1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2s1
InChIInChI=1S/C27H31N5O3S/c1-17(18-9-7-6-8-10-18)31-25-20-15-23(36-27(20)30-16-29-25)24-21(34-4)13-19(14-22(24)35-5)26(33)28-11-12-32(2)3/h6-10,13-17H,11-12H2,1-5H3,(H,28,33)(H,29,30,31)/t17-/m1/s1
InChIKeyZKSWWQOGYYSNIO-QGZVFWFLSA-N
XLogP4.84
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(dimethylamino)ethyl]-4-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide
CID 127024862
(2S)-2-[[6-(2,6-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 127026080
N-[2-(dimethylamino)ethyl]-3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide
CID 127026710
4-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzaldehyde
CID 117780037
6-(2,4-dimethoxyphenyl)-N-[(1R)-1-phenylethyl]thieno[2,3-d]pyrimidin-4-amine
CID 117803130
4-[4-(Benzylamino)thieno[2,3-d]pyrimidin-6-yl]-3-methoxybenzaldehyde
CID 117803131
6-(2,6-dimethoxyphenyl)-N-[(1R)-1-phenylethyl]thieno[2,3-d]pyrimidin-4-amine
CID 117803134
4-(4-Anilinothieno[2,3-d]pyrimidin-6-yl)-3-methoxybenzaldehyde
CID 117803681
[(3S)-3-[[6-(5,6-dimethoxy-3-pyridinyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-phenylmethanone
CID 168296702
[4-(5,6-Dimethyl-thieno[2,3-d]pyrimidin-4-yl)-piperazin-1-yl]-(3,4,5-trimethoxy-phenyl)-methanone
CID 647155
methyl 4-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate
CID 127024861
methyl 3,5-dimethoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate
CID 127024863

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3,5-dimethoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3,5-dimethoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide (CID 127024864) is N-[2-(dimethylamino)ethyl]-3,5-dimethoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3,5-dimethoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3,5-dimethoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide is COc1cc(C(=O)NCCN(C)C)cc(OC)c1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2s1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3,5-dimethoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide?
The InChIKey is ZKSWWQOGYYSNIO-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H31N5O3S/c1-17(18-9-7-6-8-10-18)31-25-20-15-23(36-27(20)30-16-29-25)24-21(34-4)13-19(14-22(24)35-5)26(33)28-11-12-32(2)3/h6-10,13-17H,11-12H2,1-5H3,(H,28,33)(H,29,30,31)/t17-/m1/s1.
What are the key properties of N-[2-(dimethylamino)ethyl]-3,5-dimethoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide?
N-[2-(dimethylamino)ethyl]-3,5-dimethoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide has a molecular weight of 505.64 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3,5-dimethoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide is sourced from PubChem (CID 127024864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).