N-[(5E)-6-[2-[2-[(Z)-hydrazinylidenemethyl]phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]hepta-1,5-dien-3-yn-2-yl]-2-hydroxypropanamide

C27H28N6O3S — CID 130241284

IUPACN-[(5E)-6-[2-[2-[(Z)-hydrazinylidenemethyl]phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]hepta-1,5-dien-3-yn-2-yl]-2-hydroxypropanamide
SMILESC=C(C#C/C=C(\C)c1cc2nc(-c3ccccc3/C=N\N)nc(N3CCOCC3)c2s1)NC(=O)C(C)O
InChIInChI=1S/C27H28N6O3S/c1-17(7-6-8-18(2)30-27(35)19(3)34)23-15-22-24(37-23)26(33-11-13-36-14-12-33)32-25(31-22)21-10-5-4-9-20(21)16-29-28/h4-5,7,9-10,15-16,19,34H,2,11-14,28H2,1,3H3,(H,30,35)/b17-7+,29-16-
InChIKeyRHSYQXRGBVAGQV-WWGMYCBYSA-N
MW516.63 g/mol
LogP2.90
Rot. Bonds6

About N-[(5E)-6-[2-[2-[(Z)-hydrazinylidenemethyl]phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]hepta-1,5-dien-3-yn-2-yl]-2-hydroxypropanamide

N-[(5E)-6-[2-[2-[(Z)-hydrazinylidenemethyl]phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]hepta-1,5-dien-3-yn-2-yl]-2-hydroxypropanamide (PubChem CID 130241284) has the molecular formula C27H28N6O3S and a molecular weight of 516.63 g/mol. Its IUPAC name is N-[(5E)-6-[2-[2-[(Z)-hydrazinylidenemethyl]phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]hepta-1,5-dien-3-yn-2-yl]-2-hydroxypropanamide.

Molecular Properties

Compound NameN-[(5E)-6-[2-[2-[(Z)-hydrazinylidenemethyl]phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]hepta-1,5-dien-3-yn-2-yl]-2-hydroxypropanamide
PubChem CID130241284
Molecular FormulaC27H28N6O3S
Molecular Weight516.63 g/mol
Exact Mass516.19
IUPAC NameN-[(5E)-6-[2-[2-[(Z)-hydrazinylidenemethyl]phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]hepta-1,5-dien-3-yn-2-yl]-2-hydroxypropanamide
SMILESC=C(C#C/C=C(\C)c1cc2nc(-c3ccccc3/C=N\N)nc(N3CCOCC3)c2s1)NC(=O)C(C)O
InChIInChI=1S/C27H28N6O3S/c1-17(7-6-8-18(2)30-27(35)19(3)34)23-15-22-24(37-23)26(33-11-13-36-14-12-33)32-25(31-22)21-10-5-4-9-20(21)16-29-28/h4-5,7,9-10,15-16,19,34H,2,11-14,28H2,1,3H3,(H,30,35)/b17-7+,29-16-
InChIKeyRHSYQXRGBVAGQV-WWGMYCBYSA-N
XLogP2.90
TPSA125.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5E)-6-[2-[2-[(Z)-hydrazinylidenemethyl]phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]hepta-1,5-dien-3-yn-2-yl]-2-hydroxypropanamide?
The IUPAC name of N-[(5E)-6-[2-[2-[(Z)-hydrazinylidenemethyl]phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]hepta-1,5-dien-3-yn-2-yl]-2-hydroxypropanamide (CID 130241284) is N-[(5E)-6-[2-[2-[(Z)-hydrazinylidenemethyl]phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]hepta-1,5-dien-3-yn-2-yl]-2-hydroxypropanamide.
What is the SMILES notation for N-[(5E)-6-[2-[2-[(Z)-hydrazinylidenemethyl]phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]hepta-1,5-dien-3-yn-2-yl]-2-hydroxypropanamide?
The canonical SMILES for N-[(5E)-6-[2-[2-[(Z)-hydrazinylidenemethyl]phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]hepta-1,5-dien-3-yn-2-yl]-2-hydroxypropanamide is C=C(C#C/C=C(\C)c1cc2nc(-c3ccccc3/C=N\N)nc(N3CCOCC3)c2s1)NC(=O)C(C)O.
What is the InChIKey of N-[(5E)-6-[2-[2-[(Z)-hydrazinylidenemethyl]phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]hepta-1,5-dien-3-yn-2-yl]-2-hydroxypropanamide?
The InChIKey is RHSYQXRGBVAGQV-WWGMYCBYSA-N. The full InChI is InChI=1S/C27H28N6O3S/c1-17(7-6-8-18(2)30-27(35)19(3)34)23-15-22-24(37-23)26(33-11-13-36-14-12-33)32-25(31-22)21-10-5-4-9-20(21)16-29-28/h4-5,7,9-10,15-16,19,34H,2,11-14,28H2,1,3H3,(H,30,35)/b17-7+,29-16-.
What are the key properties of N-[(5E)-6-[2-[2-[(Z)-hydrazinylidenemethyl]phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]hepta-1,5-dien-3-yn-2-yl]-2-hydroxypropanamide?
N-[(5E)-6-[2-[2-[(Z)-hydrazinylidenemethyl]phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]hepta-1,5-dien-3-yn-2-yl]-2-hydroxypropanamide has a molecular weight of 516.63 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-6-[2-[2-[(Z)-hydrazinylidenemethyl]phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]hepta-1,5-dien-3-yn-2-yl]-2-hydroxypropanamide is sourced from PubChem (CID 130241284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).