N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-hydroxypropanamide;N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-methoxypropanamide

C57H60N10O6S2 — CID 162156720

IUPACN-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-hydroxypropanamide;N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-methoxypropanamide
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)CCO)nc2s1.CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)CCOC)nc2s1
InChIInChI=1S/C29H31N5O3S.C28H29N5O3S/c1-3-23-19-24-26(31-29(32-27(24)38-23)30-25(35)13-18-37-2)33-14-16-34(17-15-33)28(36)22-11-9-21(10-12-22)20-7-5-4-6-8-20;1-2-22-18-23-25(30-28(31-26(23)37-22)29-24(35)12-17-34)32-13-15-33(16-14-32)27(36)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h4-12,19H,3,13-18H2,1-2H3,(H,30,31,32,35);3-11,18,34H,2,12-17H2,1H3,(H,29,30,31,35)
InChIKeyZLXRUEUJIOUKHU-UHFFFAOYSA-N
MW1045.30 g/mol
LogP9.06
Rot. Bonds15

About N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-hydroxypropanamide;N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-methoxypropanamide

N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-hydroxypropanamide;N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-methoxypropanamide (PubChem CID 162156720) has the molecular formula C57H60N10O6S2 and a molecular weight of 1045.30 g/mol. Its IUPAC name is N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-hydroxypropanamide;N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-hydroxypropanamide;N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-methoxypropanamide
PubChem CID162156720
Molecular FormulaC57H60N10O6S2
Molecular Weight1045.30 g/mol
Exact Mass1044.41
IUPAC NameN-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-hydroxypropanamide;N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-methoxypropanamide
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)CCO)nc2s1.CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)CCOC)nc2s1
InChIInChI=1S/C29H31N5O3S.C28H29N5O3S/c1-3-23-19-24-26(31-29(32-27(24)38-23)30-25(35)13-18-37-2)33-14-16-34(17-15-33)28(36)22-11-9-21(10-12-22)20-7-5-4-6-8-20;1-2-22-18-23-25(30-28(31-26(23)37-22)29-24(35)12-17-34)32-13-15-33(16-14-32)27(36)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h4-12,19H,3,13-18H2,1-2H3,(H,30,31,32,35);3-11,18,34H,2,12-17H2,1H3,(H,29,30,31,35)
InChIKeyZLXRUEUJIOUKHU-UHFFFAOYSA-N
XLogP9.06
TPSA186.32 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.30
LogP ≤ 59.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-hydroxypropanamide;N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-methoxypropanamide with MolForge

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Related Compounds

4-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-4-oxobutanoic acid;methyl 4-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-4-oxobutanoate
CID 158996481
benzyl-[3-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-3-oxopropyl]carbamic acid
CID 69242807
1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-(3-hydroxypropyl)urea
CID 11950686
(2R)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 59781394
(3aR,6aS)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 11950507
[4-[6-ethyl-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 11955425
[4-[6-ethyl-2-(3-hydroxy-3-methylbutoxy)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 69378148
methyl 2-[6-ethyl-4-[4-(4-methylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 59763774
N-[4-(4-acetylpiperazin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-2-yl]-2-aminoacetamide
CID 91124246
methyl 2-[6-ethyl-4-[4-(3-methoxypropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 59763727
methyl 2-[4-[4-(4-carbamoylbenzoyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 59763760
[4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-pyrimidin-5-ylphenyl)methanone
CID 69379504

Frequently Asked Questions

What is the IUPAC name of N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-hydroxypropanamide;N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-methoxypropanamide?
The IUPAC name of N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-hydroxypropanamide;N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-methoxypropanamide (CID 162156720) is N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-hydroxypropanamide;N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-methoxypropanamide.
What is the SMILES notation for N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-hydroxypropanamide;N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-methoxypropanamide?
The canonical SMILES for N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-hydroxypropanamide;N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-methoxypropanamide is CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)CCO)nc2s1.CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)CCOC)nc2s1.
What is the InChIKey of N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-hydroxypropanamide;N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-methoxypropanamide?
The InChIKey is ZLXRUEUJIOUKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3S.C28H29N5O3S/c1-3-23-19-24-26(31-29(32-27(24)38-23)30-25(35)13-18-37-2)33-14-16-34(17-15-33)28(36)22-11-9-21(10-12-22)20-7-5-4-6-8-20;1-2-22-18-23-25(30-28(31-26(23)37-22)29-24(35)12-17-34)32-13-15-33(16-14-32)27(36)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h4-12,19H,3,13-18H2,1-2H3,(H,30,31,32,35);3-11,18,34H,2,12-17H2,1H3,(H,29,30,31,35).
What are the key properties of N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-hydroxypropanamide;N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-methoxypropanamide?
N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-hydroxypropanamide;N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-methoxypropanamide has a molecular weight of 1045.30 g/mol, XLogP of 9.06, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-hydroxypropanamide;N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-methoxypropanamide is sourced from PubChem (CID 162156720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).