(2S,3R)-3-[[2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]-N-hydrazinylidenebicyclo[2.2.1]hept-5-ene-2-carboxamide

C26H30N10O2S — CID 118563463

IUPAC(2S,3R)-3-[[2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]-N-hydrazinylidenebicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESN/N=N/C(=O)[C@H]1C2C=CC(C2)[C@H]1Nc1nc(Nc2ccc(N3CCN(CC(N)=O)CC3)cc2)nc2ccsc12
InChIInChI=1S/C26H30N10O2S/c27-20(37)14-35-8-10-36(11-9-35)18-5-3-17(4-6-18)29-26-30-19-7-12-39-23(19)24(32-26)31-22-16-2-1-15(13-16)21(22)25(38)33-34-28/h1-7,12,15-16,21-22H,8-11,13-14H2,(H2,27,37)(H2,28,33,38)(H2,29,30,31,32)/t15?,16?,21-,22+/m0/s1
InChIKeyZFVFXLZYMLSMAA-MMQSDSLKSA-N
MW546.66 g/mol
LogP2.50
Rot. Bonds8

About (2S,3R)-3-[[2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]-N-hydrazinylidenebicyclo[2.2.1]hept-5-ene-2-carboxamide

(2S,3R)-3-[[2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]-N-hydrazinylidenebicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 118563463) has the molecular formula C26H30N10O2S and a molecular weight of 546.66 g/mol. Its IUPAC name is (2S,3R)-3-[[2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]-N-hydrazinylidenebicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-3-[[2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]-N-hydrazinylidenebicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID118563463
Molecular FormulaC26H30N10O2S
Molecular Weight546.66 g/mol
Exact Mass546.23
IUPAC Name(2S,3R)-3-[[2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]-N-hydrazinylidenebicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESN/N=N/C(=O)[C@H]1C2C=CC(C2)[C@H]1Nc1nc(Nc2ccc(N3CCN(CC(N)=O)CC3)cc2)nc2ccsc12
InChIInChI=1S/C26H30N10O2S/c27-20(37)14-35-8-10-36(11-9-35)18-5-3-17(4-6-18)29-26-30-19-7-12-39-23(19)24(32-26)31-22-16-2-1-15(13-16)21(22)25(38)33-34-28/h1-7,12,15-16,21-22H,8-11,13-14H2,(H2,27,37)(H2,28,33,38)(H2,29,30,31,32)/t15?,16?,21-,22+/m0/s1
InChIKeyZFVFXLZYMLSMAA-MMQSDSLKSA-N
XLogP2.50
TPSA167.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.66
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[[2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]-N-hydrazinylidenebicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (2S,3R)-3-[[2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]-N-hydrazinylidenebicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 118563463) is (2S,3R)-3-[[2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]-N-hydrazinylidenebicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (2S,3R)-3-[[2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]-N-hydrazinylidenebicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (2S,3R)-3-[[2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]-N-hydrazinylidenebicyclo[2.2.1]hept-5-ene-2-carboxamide is N/N=N/C(=O)[C@H]1C2C=CC(C2)[C@H]1Nc1nc(Nc2ccc(N3CCN(CC(N)=O)CC3)cc2)nc2ccsc12.
What is the InChIKey of (2S,3R)-3-[[2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]-N-hydrazinylidenebicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is ZFVFXLZYMLSMAA-MMQSDSLKSA-N. The full InChI is InChI=1S/C26H30N10O2S/c27-20(37)14-35-8-10-36(11-9-35)18-5-3-17(4-6-18)29-26-30-19-7-12-39-23(19)24(32-26)31-22-16-2-1-15(13-16)21(22)25(38)33-34-28/h1-7,12,15-16,21-22H,8-11,13-14H2,(H2,27,37)(H2,28,33,38)(H2,29,30,31,32)/t15?,16?,21-,22+/m0/s1.
What are the key properties of (2S,3R)-3-[[2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]-N-hydrazinylidenebicyclo[2.2.1]hept-5-ene-2-carboxamide?
(2S,3R)-3-[[2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]-N-hydrazinylidenebicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 546.66 g/mol, XLogP of 2.50, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[[2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]-N-hydrazinylidenebicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 118563463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).