(E)-4-(dimethylamino)-N-[3-[4-[(1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl)amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide

C32H33N5O3 — CID 175477111

About (E)-4-(dimethylamino)-N-[3-[4-[(1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl)amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide

(E)-4-(dimethylamino)-N-[3-[4-[(1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl)amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide (PubChem CID 175477111) has the molecular formula C32H33N5O3 and a molecular weight of 535.65 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[3-[4-[(1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl)amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-N-[3-[4-[(1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl)amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide
• PubChem CID: 175477111
• Molecular Formula: C32H33N5O3
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.26
• IUPAC Name: (E)-4-(dimethylamino)-N-[3-[4-[(1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl)amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide
• SMILES: CCC1(Nc2ncnc3oc(-c4ccccc4)c(-c4cccc(NC(=O)/C=C/CN(C)C)c4)c23)C=CC=CC1O
• InChI: InChI=1S/C32H33N5O3/c1-4-32(18-9-8-16-25(32)38)36-30-28-27(29(22-12-6-5-7-13-22)40-31(28)34-21-33-30)23-14-10-15-24(20-23)35-26(39)17-11-19-37(2)3/h5-18,20-21,25,38H,4,19H2,1-3H3,(H,35,39)(H,33,34,36)/b17-11+
• InChIKey: PHUCACXRFZQWOT-GZTJUZNOSA-N
• XLogP: 5.66
• TPSA: 103.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[3-[4-[(1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl)amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide?

The IUPAC name of (E)-4-(dimethylamino)-N-[3-[4-[(1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl)amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide (CID 175477111) is (E)-4-(dimethylamino)-N-[3-[4-[(1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl)amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide.

What is the SMILES notation for (E)-4-(dimethylamino)-N-[3-[4-[(1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl)amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide?

The canonical SMILES for (E)-4-(dimethylamino)-N-[3-[4-[(1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl)amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide is CCC1(Nc2ncnc3oc(-c4ccccc4)c(-c4cccc(NC(=O)/C=C/CN(C)C)c4)c23)C=CC=CC1O.

What is the InChIKey of (E)-4-(dimethylamino)-N-[3-[4-[(1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl)amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide?

The InChIKey is PHUCACXRFZQWOT-GZTJUZNOSA-N. The full InChI is InChI=1S/C32H33N5O3/c1-4-32(18-9-8-16-25(32)38)36-30-28-27(29(22-12-6-5-7-13-22)40-31(28)34-21-33-30)23-14-10-15-24(20-23)35-26(39)17-11-19-37(2)3/h5-18,20-21,25,38H,4,19H2,1-3H3,(H,35,39)(H,33,34,36)/b17-11+.

What are the key properties of (E)-4-(dimethylamino)-N-[3-[4-[(1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl)amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide?

(E)-4-(dimethylamino)-N-[3-[4-[(1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl)amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide has a molecular weight of 535.65 g/mol, XLogP of 5.66, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-N-[3-[4-[(1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl)amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide is sourced from PubChem (CID 175477111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).