(2E,4Z)-5-amino-N-[3-[4-(2,6-dimethylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-2-methyl-5-(methylideneamino)penta-2,4-dienamide

C25H29N7O2 — CID 146621478

IUPAC(2E,4Z)-5-amino-N-[3-[4-(2,6-dimethylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-2-methyl-5-(methylideneamino)penta-2,4-dienamide
SMILESC=N/C(N)=C\C=C(/C)C(=O)Nc1cccc(-c2nc(N3CC(C)OC(C)C3)c3[nH]ccc3n2)c1
InChIInChI=1S/C25H29N7O2/c1-15(8-9-21(26)27-4)25(33)29-19-7-5-6-18(12-19)23-30-20-10-11-28-22(20)24(31-23)32-13-16(2)34-17(3)14-32/h5-12,16-17,28H,4,13-14,26H2,1-3H3,(H,29,33)/b15-8+,21-9-
InChIKeyCAHVSSHBYDNWSA-QUOXALPVSA-N
MW459.55 g/mol
LogP3.62
Rot. Bonds6

About (2E,4Z)-5-amino-N-[3-[4-(2,6-dimethylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-2-methyl-5-(methylideneamino)penta-2,4-dienamide

(2E,4Z)-5-amino-N-[3-[4-(2,6-dimethylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-2-methyl-5-(methylideneamino)penta-2,4-dienamide (PubChem CID 146621478) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is (2E,4Z)-5-amino-N-[3-[4-(2,6-dimethylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-2-methyl-5-(methylideneamino)penta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4Z)-5-amino-N-[3-[4-(2,6-dimethylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-2-methyl-5-(methylideneamino)penta-2,4-dienamide
PubChem CID146621478
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name(2E,4Z)-5-amino-N-[3-[4-(2,6-dimethylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-2-methyl-5-(methylideneamino)penta-2,4-dienamide
SMILESC=N/C(N)=C\C=C(/C)C(=O)Nc1cccc(-c2nc(N3CC(C)OC(C)C3)c3[nH]ccc3n2)c1
InChIInChI=1S/C25H29N7O2/c1-15(8-9-21(26)27-4)25(33)29-19-7-5-6-18(12-19)23-30-20-10-11-28-22(20)24(31-23)32-13-16(2)34-17(3)14-32/h5-12,16-17,28H,4,13-14,26H2,1-3H3,(H,29,33)/b15-8+,21-9-
InChIKeyCAHVSSHBYDNWSA-QUOXALPVSA-N
XLogP3.62
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-5-amino-N-[3-[4-(2,6-dimethylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-2-methyl-5-(methylideneamino)penta-2,4-dienamide?
The IUPAC name of (2E,4Z)-5-amino-N-[3-[4-(2,6-dimethylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-2-methyl-5-(methylideneamino)penta-2,4-dienamide (CID 146621478) is (2E,4Z)-5-amino-N-[3-[4-(2,6-dimethylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-2-methyl-5-(methylideneamino)penta-2,4-dienamide.
What is the SMILES notation for (2E,4Z)-5-amino-N-[3-[4-(2,6-dimethylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-2-methyl-5-(methylideneamino)penta-2,4-dienamide?
The canonical SMILES for (2E,4Z)-5-amino-N-[3-[4-(2,6-dimethylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-2-methyl-5-(methylideneamino)penta-2,4-dienamide is C=N/C(N)=C\C=C(/C)C(=O)Nc1cccc(-c2nc(N3CC(C)OC(C)C3)c3[nH]ccc3n2)c1.
What is the InChIKey of (2E,4Z)-5-amino-N-[3-[4-(2,6-dimethylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-2-methyl-5-(methylideneamino)penta-2,4-dienamide?
The InChIKey is CAHVSSHBYDNWSA-QUOXALPVSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-15(8-9-21(26)27-4)25(33)29-19-7-5-6-18(12-19)23-30-20-10-11-28-22(20)24(31-23)32-13-16(2)34-17(3)14-32/h5-12,16-17,28H,4,13-14,26H2,1-3H3,(H,29,33)/b15-8+,21-9-.
What are the key properties of (2E,4Z)-5-amino-N-[3-[4-(2,6-dimethylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-2-methyl-5-(methylideneamino)penta-2,4-dienamide?
(2E,4Z)-5-amino-N-[3-[4-(2,6-dimethylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-2-methyl-5-(methylideneamino)penta-2,4-dienamide has a molecular weight of 459.55 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-5-amino-N-[3-[4-(2,6-dimethylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-2-methyl-5-(methylideneamino)penta-2,4-dienamide is sourced from PubChem (CID 146621478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).