2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-cyclopentylacetamide

About 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-cyclopentylacetamide

2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-cyclopentylacetamide (PubChem CID 145220329) has the molecular formula C32H39N7O2 and a molecular weight of 553.71 g/mol. Its IUPAC name is 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-cyclopentylacetamide.

Molecular Properties

Compound Name	2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-cyclopentylacetamide
PubChem CID	145220329
Molecular Formula	C32H39N7O2
Molecular Weight	553.71 g/mol
Exact Mass	553.32
IUPAC Name	2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-cyclopentylacetamide
SMILES	[H]/N=C/C(=C\N)c1ccc(Nc2nc(-c3cccc(OCC(=O)NC4CCCC4)c3)nc3c2CN(C(C)C)CC3)cc1
InChI	InChI=1S/C32H39N7O2/c1-21(2)39-15-14-29-28(19-39)32(36-26-12-10-22(11-13-26)24(17-33)18-34)38-31(37-29)23-6-5-9-27(16-23)41-20-30(40)35-25-7-3-4-8-25/h5-6,9-13,16-18,21,25,33H,3-4,7-8,14-15,19-20,34H2,1-2H3,(H,35,40)(H,36,37,38)/b24-18+,33-17+
InChIKey	MRSSYMZEUIBNAF-AFYFUUIJSA-N
XLogP	5.04
TPSA	129.25 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-cyclopentylacetamide?

The IUPAC name of 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-cyclopentylacetamide (CID 145220329) is 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-cyclopentylacetamide.

What is the SMILES notation for 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-cyclopentylacetamide?

The canonical SMILES for 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-cyclopentylacetamide is [H]/N=C/C(=C\N)c1ccc(Nc2nc(-c3cccc(OCC(=O)NC4CCCC4)c3)nc3c2CN(C(C)C)CC3)cc1.

What is the InChIKey of 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-cyclopentylacetamide?

The InChIKey is MRSSYMZEUIBNAF-AFYFUUIJSA-N. The full InChI is InChI=1S/C32H39N7O2/c1-21(2)39-15-14-29-28(19-39)32(36-26-12-10-22(11-13-26)24(17-33)18-34)38-31(37-29)23-6-5-9-27(16-23)41-20-30(40)35-25-7-3-4-8-25/h5-6,9-13,16-18,21,25,33H,3-4,7-8,14-15,19-20,34H2,1-2H3,(H,35,40)(H,36,37,38)/b24-18+,33-17+.

What are the key properties of 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-cyclopentylacetamide?

2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-cyclopentylacetamide has a molecular weight of 553.71 g/mol, XLogP of 5.04, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-cyclopentylacetamide is sourced from PubChem (CID 145220329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).