(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]-1-pyrrolidin-1-ylprop-2-en-1-one

C28H35ClN6O3 — CID 176703752

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]-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESCCc1c(Cl)cccc1C1Cc2nc(OC)nc(N3CCCN=C(/C=C(\N)C(=O)N4CCCC4)C3)c2CO1
InChIInChI=1S/C28H35ClN6O3/c1-3-19-20(8-6-9-22(19)29)25-15-24-21(17-38-25)26(33-28(32-24)37-2)35-13-7-10-31-18(16-35)14-23(30)27(36)34-11-4-5-12-34/h6,8-9,14,25H,3-5,7,10-13,15-17,30H2,1-2H3/b23-14-
InChIKeyYHXMYCJCFUZHPS-UCQKPKSFSA-N
MW539.08 g/mol
LogP3.63
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]-1-pyrrolidin-1-ylprop-2-en-1-one

(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]-1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 176703752) has the molecular formula C28H35ClN6O3 and a molecular weight of 539.08 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]-1-pyrrolidin-1-ylprop-2-en-1-one.

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]-1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID176703752
Molecular FormulaC28H35ClN6O3
Molecular Weight539.08 g/mol
Exact Mass538.25
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]-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESCCc1c(Cl)cccc1C1Cc2nc(OC)nc(N3CCCN=C(/C=C(\N)C(=O)N4CCCC4)C3)c2CO1
InChIInChI=1S/C28H35ClN6O3/c1-3-19-20(8-6-9-22(19)29)25-15-24-21(17-38-25)26(33-28(32-24)37-2)35-13-7-10-31-18(16-35)14-23(30)27(36)34-11-4-5-12-34/h6,8-9,14,25H,3-5,7,10-13,15-17,30H2,1-2H3/b23-14-
InChIKeyYHXMYCJCFUZHPS-UCQKPKSFSA-N
XLogP3.63
TPSA106.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.08
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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]-1-pyrrolidin-1-ylprop-2-en-1-one 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]-1-pyrrolidin-1-ylprop-2-en-1-one?
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]-1-pyrrolidin-1-ylprop-2-en-1-one (CID 176703752) 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]-1-pyrrolidin-1-ylprop-2-en-1-one.
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]-1-pyrrolidin-1-ylprop-2-en-1-one?
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]-1-pyrrolidin-1-ylprop-2-en-1-one is CCc1c(Cl)cccc1C1Cc2nc(OC)nc(N3CCCN=C(/C=C(\N)C(=O)N4CCCC4)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]-1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is YHXMYCJCFUZHPS-UCQKPKSFSA-N. The full InChI is InChI=1S/C28H35ClN6O3/c1-3-19-20(8-6-9-22(19)29)25-15-24-21(17-38-25)26(33-28(32-24)37-2)35-13-7-10-31-18(16-35)14-23(30)27(36)34-11-4-5-12-34/h6,8-9,14,25H,3-5,7,10-13,15-17,30H2,1-2H3/b23-14-.
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]-1-pyrrolidin-1-ylprop-2-en-1-one?
(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]-1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 539.08 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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]-1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 176703752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).