(E)-N-hydroxy-3-[1-[2-[methyl-[[2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]ethyl]-2-propylbenzimidazol-5-yl]prop-2-enamide

C33H39N9O3S — CID 87268001

IUPAC(E)-N-hydroxy-3-[1-[2-[methyl-[[2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]ethyl]-2-propylbenzimidazol-5-yl]prop-2-enamide
SMILESCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(C)Cc1cc2nc(-c3ccc(NC)nc3)nc(N3CCOCC3)c2s1
InChIInChI=1S/C33H39N9O3S/c1-4-5-29-36-25-18-22(7-11-30(43)39-44)6-9-27(25)42(29)13-12-40(3)21-24-19-26-31(46-24)33(41-14-16-45-17-15-41)38-32(37-26)23-8-10-28(34-2)35-20-23/h6-11,18-20,44H,4-5,12-17,21H2,1-3H3,(H,34,35)(H,39,43)/b11-7+
InChIKeySFPOZMVKZMBWQU-YRNVUSSQSA-N
MW641.80 g/mol
LogP4.58
Rot. Bonds12

About (E)-N-hydroxy-3-[1-[2-[methyl-[[2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]ethyl]-2-propylbenzimidazol-5-yl]prop-2-enamide

(E)-N-hydroxy-3-[1-[2-[methyl-[[2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]ethyl]-2-propylbenzimidazol-5-yl]prop-2-enamide (PubChem CID 87268001) has the molecular formula C33H39N9O3S and a molecular weight of 641.80 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[1-[2-[methyl-[[2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]ethyl]-2-propylbenzimidazol-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[1-[2-[methyl-[[2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]ethyl]-2-propylbenzimidazol-5-yl]prop-2-enamide
PubChem CID87268001
Molecular FormulaC33H39N9O3S
Molecular Weight641.80 g/mol
Exact Mass641.29
IUPAC Name(E)-N-hydroxy-3-[1-[2-[methyl-[[2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]ethyl]-2-propylbenzimidazol-5-yl]prop-2-enamide
SMILESCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(C)Cc1cc2nc(-c3ccc(NC)nc3)nc(N3CCOCC3)c2s1
InChIInChI=1S/C33H39N9O3S/c1-4-5-29-36-25-18-22(7-11-30(43)39-44)6-9-27(25)42(29)13-12-40(3)21-24-19-26-31(46-24)33(41-14-16-45-17-15-41)38-32(37-26)23-8-10-28(34-2)35-20-23/h6-11,18-20,44H,4-5,12-17,21H2,1-3H3,(H,34,35)(H,39,43)/b11-7+
InChIKeySFPOZMVKZMBWQU-YRNVUSSQSA-N
XLogP4.58
TPSA133.56 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.80
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[1-[2-[methyl-[[2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]ethyl]-2-propylbenzimidazol-5-yl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[1-[2-[methyl-[[2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]ethyl]-2-propylbenzimidazol-5-yl]prop-2-enamide (CID 87268001) is (E)-N-hydroxy-3-[1-[2-[methyl-[[2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]ethyl]-2-propylbenzimidazol-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[1-[2-[methyl-[[2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]ethyl]-2-propylbenzimidazol-5-yl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[1-[2-[methyl-[[2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]ethyl]-2-propylbenzimidazol-5-yl]prop-2-enamide is CCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(C)Cc1cc2nc(-c3ccc(NC)nc3)nc(N3CCOCC3)c2s1.
What is the InChIKey of (E)-N-hydroxy-3-[1-[2-[methyl-[[2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]ethyl]-2-propylbenzimidazol-5-yl]prop-2-enamide?
The InChIKey is SFPOZMVKZMBWQU-YRNVUSSQSA-N. The full InChI is InChI=1S/C33H39N9O3S/c1-4-5-29-36-25-18-22(7-11-30(43)39-44)6-9-27(25)42(29)13-12-40(3)21-24-19-26-31(46-24)33(41-14-16-45-17-15-41)38-32(37-26)23-8-10-28(34-2)35-20-23/h6-11,18-20,44H,4-5,12-17,21H2,1-3H3,(H,34,35)(H,39,43)/b11-7+.
What are the key properties of (E)-N-hydroxy-3-[1-[2-[methyl-[[2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]ethyl]-2-propylbenzimidazol-5-yl]prop-2-enamide?
(E)-N-hydroxy-3-[1-[2-[methyl-[[2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]ethyl]-2-propylbenzimidazol-5-yl]prop-2-enamide has a molecular weight of 641.80 g/mol, XLogP of 4.58, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[1-[2-[methyl-[[2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]ethyl]-2-propylbenzimidazol-5-yl]prop-2-enamide is sourced from PubChem (CID 87268001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).