(Z)-2-amino-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-hydroxy-N-methylprop-2-enamide

C25H31ClN6O4 — CID 176704246

IUPAC(Z)-2-amino-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-hydroxy-N-methylprop-2-enamide
SMILESCCc1c(Cl)cccc1C1Cc2nc(OC)nc(N3CCCN=C(/C=C(\N)C(=O)N(C)O)C3)c2CO1
InChIInChI=1S/C25H31ClN6O4/c1-4-16-17(7-5-8-19(16)26)22-12-21-18(14-36-22)23(30-25(29-21)35-3)32-10-6-9-28-15(13-32)11-20(27)24(33)31(2)34/h5,7-8,11,22,34H,4,6,9-10,12-14,27H2,1-3H3/b20-11-
InChIKeyOPRJDGIGKKGING-JAIQZWGSSA-N
MW515.01 g/mol
LogP2.86
Rot. Bonds6

About (Z)-2-amino-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-hydroxy-N-methylprop-2-enamide

(Z)-2-amino-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-hydroxy-N-methylprop-2-enamide (PubChem CID 176704246) has the molecular formula C25H31ClN6O4 and a molecular weight of 515.01 g/mol. Its IUPAC name is (Z)-2-amino-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-hydroxy-N-methylprop-2-enamide.

Molecular Properties

Compound Name(Z)-2-amino-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-hydroxy-N-methylprop-2-enamide
PubChem CID176704246
Molecular FormulaC25H31ClN6O4
Molecular Weight515.01 g/mol
Exact Mass514.21
IUPAC Name(Z)-2-amino-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-hydroxy-N-methylprop-2-enamide
SMILESCCc1c(Cl)cccc1C1Cc2nc(OC)nc(N3CCCN=C(/C=C(\N)C(=O)N(C)O)C3)c2CO1
InChIInChI=1S/C25H31ClN6O4/c1-4-16-17(7-5-8-19(16)26)22-12-21-18(14-36-22)23(30-25(29-21)35-3)32-10-6-9-28-15(13-32)11-20(27)24(33)31(2)34/h5,7-8,11,22,34H,4,6,9-10,12-14,27H2,1-3H3/b20-11-
InChIKeyOPRJDGIGKKGING-JAIQZWGSSA-N
XLogP2.86
TPSA126.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.01
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

Analyze (Z)-2-amino-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-hydroxy-N-methylprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-hydroxy-N-methylprop-2-enamide?
The IUPAC name of (Z)-2-amino-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-hydroxy-N-methylprop-2-enamide (CID 176704246) is (Z)-2-amino-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-hydroxy-N-methylprop-2-enamide.
What is the SMILES notation for (Z)-2-amino-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-hydroxy-N-methylprop-2-enamide?
The canonical SMILES for (Z)-2-amino-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-hydroxy-N-methylprop-2-enamide is CCc1c(Cl)cccc1C1Cc2nc(OC)nc(N3CCCN=C(/C=C(\N)C(=O)N(C)O)C3)c2CO1.
What is the InChIKey of (Z)-2-amino-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-hydroxy-N-methylprop-2-enamide?
The InChIKey is OPRJDGIGKKGING-JAIQZWGSSA-N. The full InChI is InChI=1S/C25H31ClN6O4/c1-4-16-17(7-5-8-19(16)26)22-12-21-18(14-36-22)23(30-25(29-21)35-3)32-10-6-9-28-15(13-32)11-20(27)24(33)31(2)34/h5,7-8,11,22,34H,4,6,9-10,12-14,27H2,1-3H3/b20-11-.
What are the key properties of (Z)-2-amino-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-hydroxy-N-methylprop-2-enamide?
(Z)-2-amino-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-hydroxy-N-methylprop-2-enamide has a molecular weight of 515.01 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-hydroxy-N-methylprop-2-enamide is sourced from PubChem (CID 176704246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).