N-[5-[4-[(4-acetamidocyclohexyl)amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide

C34H41N7O3 — CID 176840650

IUPACN-[5-[4-[(4-acetamidocyclohexyl)amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2c(-c3ccccc3)oc3ncnc(NC4CCC(NC(C)=O)CC4)c23)ccc1N(C)CCN(C)C
InChIInChI=1S/C34H41N7O3/c1-6-29(43)39-27-20-24(12-17-28(27)41(5)19-18-40(3)4)30-31-33(38-26-15-13-25(14-16-26)37-22(2)42)35-21-36-34(31)44-32(30)23-10-8-7-9-11-23/h6-12,17,20-21,25-26H,1,13-16,18-19H2,2-5H3,(H,37,42)(H,39,43)(H,35,36,38)
InChIKeySSCGMKYNMZZPTH-UHFFFAOYSA-N
MW595.75 g/mol
LogP5.54
Rot. Bonds11

About N-[5-[4-[(4-acetamidocyclohexyl)amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide

N-[5-[4-[(4-acetamidocyclohexyl)amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide (PubChem CID 176840650) has the molecular formula C34H41N7O3 and a molecular weight of 595.75 g/mol. Its IUPAC name is N-[5-[4-[(4-acetamidocyclohexyl)amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[4-[(4-acetamidocyclohexyl)amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide
PubChem CID176840650
Molecular FormulaC34H41N7O3
Molecular Weight595.75 g/mol
Exact Mass595.33
IUPAC NameN-[5-[4-[(4-acetamidocyclohexyl)amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2c(-c3ccccc3)oc3ncnc(NC4CCC(NC(C)=O)CC4)c23)ccc1N(C)CCN(C)C
InChIInChI=1S/C34H41N7O3/c1-6-29(43)39-27-20-24(12-17-28(27)41(5)19-18-40(3)4)30-31-33(38-26-15-13-25(14-16-26)37-22(2)42)35-21-36-34(31)44-32(30)23-10-8-7-9-11-23/h6-12,17,20-21,25-26H,1,13-16,18-19H2,2-5H3,(H,37,42)(H,39,43)(H,35,36,38)
InChIKeySSCGMKYNMZZPTH-UHFFFAOYSA-N
XLogP5.54
TPSA115.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.75
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[(4-acetamidocyclohexyl)amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide?
The IUPAC name of N-[5-[4-[(4-acetamidocyclohexyl)amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide (CID 176840650) is N-[5-[4-[(4-acetamidocyclohexyl)amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[4-[(4-acetamidocyclohexyl)amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide?
The canonical SMILES for N-[5-[4-[(4-acetamidocyclohexyl)amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2c(-c3ccccc3)oc3ncnc(NC4CCC(NC(C)=O)CC4)c23)ccc1N(C)CCN(C)C.
What is the InChIKey of N-[5-[4-[(4-acetamidocyclohexyl)amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide?
The InChIKey is SSCGMKYNMZZPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N7O3/c1-6-29(43)39-27-20-24(12-17-28(27)41(5)19-18-40(3)4)30-31-33(38-26-15-13-25(14-16-26)37-22(2)42)35-21-36-34(31)44-32(30)23-10-8-7-9-11-23/h6-12,17,20-21,25-26H,1,13-16,18-19H2,2-5H3,(H,37,42)(H,39,43)(H,35,36,38).
What are the key properties of N-[5-[4-[(4-acetamidocyclohexyl)amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide?
N-[5-[4-[(4-acetamidocyclohexyl)amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide has a molecular weight of 595.75 g/mol, XLogP of 5.54, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[(4-acetamidocyclohexyl)amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide is sourced from PubChem (CID 176840650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).