N-[[1-[(5S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methyl]morpholine-4-carboxamide

C26H34ClN7O3S — CID 90756375

IUPACN-[[1-[(5S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methyl]morpholine-4-carboxamide
SMILESO=C(NCC1CCCN1c1nc(N2CCN(c3ccc(Cl)cc3)CC2)nc2c1[S@@](=O)CC2)N1CCOCC1
InChIInChI=1S/C26H34ClN7O3S/c27-19-3-5-20(6-4-19)31-9-11-32(12-10-31)25-29-22-7-17-38(36)23(22)24(30-25)34-8-1-2-21(34)18-28-26(35)33-13-15-37-16-14-33/h3-6,21H,1-2,7-18H2,(H,28,35)/t21?,38-/m0/s1
InChIKeyQCPBLHYCLAMLOJ-BCJNMYOUSA-N
MW560.12 g/mol
LogP2.13
Rot. Bonds5

About N-[[1-[(5S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methyl]morpholine-4-carboxamide

N-[[1-[(5S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methyl]morpholine-4-carboxamide (PubChem CID 90756375) has the molecular formula C26H34ClN7O3S and a molecular weight of 560.12 g/mol. Its IUPAC name is N-[[1-[(5S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[[1-[(5S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methyl]morpholine-4-carboxamide
PubChem CID90756375
Molecular FormulaC26H34ClN7O3S
Molecular Weight560.12 g/mol
Exact Mass559.21
IUPAC NameN-[[1-[(5S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methyl]morpholine-4-carboxamide
SMILESO=C(NCC1CCCN1c1nc(N2CCN(c3ccc(Cl)cc3)CC2)nc2c1[S@@](=O)CC2)N1CCOCC1
InChIInChI=1S/C26H34ClN7O3S/c27-19-3-5-20(6-4-19)31-9-11-32(12-10-31)25-29-22-7-17-38(36)23(22)24(30-25)34-8-1-2-21(34)18-28-26(35)33-13-15-37-16-14-33/h3-6,21H,1-2,7-18H2,(H,28,35)/t21?,38-/m0/s1
InChIKeyQCPBLHYCLAMLOJ-BCJNMYOUSA-N
XLogP2.13
TPSA94.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.12
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[[1-[(5S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methyl]morpholine-4-carboxamide with MolForge

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Related Compounds

2-[4-(4-chlorophenyl)piperazin-1-yl]-4-piperidin-1-yl-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide
CID 59475908
N-[[1-(4-chlorophenyl)pyrrolidin-2-yl]methyl]-4-methylpiperidine-1-carboxamide
CID 166429844
[2-[(5R)-2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methanol
CID 176867839
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[[5-(methylaminomethyl)thiophen-2-yl]methyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 59708394
(2S,4R)-1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 67491903
(5S)-2-[4-(4-chlorophenoxy)piperidin-1-yl]-4-piperidin-1-yl-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide
CID 175478097
2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-fluoro-3-methylbutan-1-ol
CID 59708448
[1-[[1-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]-(hydroxymethyl)amino]cyclopropyl]methanol
CID 90846888
2-[4-(4-chloro-2-methylphenyl)-1,4-diazepan-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 143795753
morpholin-4-yl-[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]methanone
CID 25266049
2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 25263838
N-[[1-(4-chlorophenyl)cyclopropyl]methyl]morpholine-4-carboxamide
CID 113214436

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(5S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methyl]morpholine-4-carboxamide?
The IUPAC name of N-[[1-[(5S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methyl]morpholine-4-carboxamide (CID 90756375) is N-[[1-[(5S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[[1-[(5S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methyl]morpholine-4-carboxamide?
The canonical SMILES for N-[[1-[(5S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methyl]morpholine-4-carboxamide is O=C(NCC1CCCN1c1nc(N2CCN(c3ccc(Cl)cc3)CC2)nc2c1[S@@](=O)CC2)N1CCOCC1.
What is the InChIKey of N-[[1-[(5S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methyl]morpholine-4-carboxamide?
The InChIKey is QCPBLHYCLAMLOJ-BCJNMYOUSA-N. The full InChI is InChI=1S/C26H34ClN7O3S/c27-19-3-5-20(6-4-19)31-9-11-32(12-10-31)25-29-22-7-17-38(36)23(22)24(30-25)34-8-1-2-21(34)18-28-26(35)33-13-15-37-16-14-33/h3-6,21H,1-2,7-18H2,(H,28,35)/t21?,38-/m0/s1.
What are the key properties of N-[[1-[(5S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methyl]morpholine-4-carboxamide?
N-[[1-[(5S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methyl]morpholine-4-carboxamide has a molecular weight of 560.12 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(5S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methyl]morpholine-4-carboxamide is sourced from PubChem (CID 90756375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).