N-butan-2-yl-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-N-(furan-2-ylmethyl)pyrimidin-2-amine

C29H28F2N4O — CID 58804287

IUPACN-butan-2-yl-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-N-(furan-2-ylmethyl)pyrimidin-2-amine
SMILESCCC(C)N(Cc1ccco1)c1ncc(-c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)cn1
InChIInChI=1S/C29H28F2N4O/c1-3-19(2)35(18-23-6-5-15-36-23)29-32-16-22(17-33-29)20-9-11-21(12-10-20)26-13-14-27(34-26)28-24(30)7-4-8-25(28)31/h4-12,15-17,19,26H,3,13-14,18H2,1-2H3
InChIKeyKVZQVJZKPCPRAW-UHFFFAOYSA-N
MW486.57 g/mol
LogP7.14
Rot. Bonds8

About N-butan-2-yl-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-N-(furan-2-ylmethyl)pyrimidin-2-amine

N-butan-2-yl-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-N-(furan-2-ylmethyl)pyrimidin-2-amine (PubChem CID 58804287) has the molecular formula C29H28F2N4O and a molecular weight of 486.57 g/mol. Its IUPAC name is N-butan-2-yl-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-N-(furan-2-ylmethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-butan-2-yl-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-N-(furan-2-ylmethyl)pyrimidin-2-amine
PubChem CID58804287
Molecular FormulaC29H28F2N4O
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC NameN-butan-2-yl-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-N-(furan-2-ylmethyl)pyrimidin-2-amine
SMILESCCC(C)N(Cc1ccco1)c1ncc(-c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)cn1
InChIInChI=1S/C29H28F2N4O/c1-3-19(2)35(18-23-6-5-15-36-23)29-32-16-22(17-33-29)20-9-11-21(12-10-20)26-13-14-27(34-26)28-24(30)7-4-8-25(28)31/h4-12,15-17,19,26H,3,13-14,18H2,1-2H3
InChIKeyKVZQVJZKPCPRAW-UHFFFAOYSA-N
XLogP7.14
TPSA54.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-butan-2-yl-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-N-(furan-2-ylmethyl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-N-(furan-2-ylmethyl)pyrimidin-2-amine?
The IUPAC name of N-butan-2-yl-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-N-(furan-2-ylmethyl)pyrimidin-2-amine (CID 58804287) is N-butan-2-yl-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-N-(furan-2-ylmethyl)pyrimidin-2-amine.
What is the SMILES notation for N-butan-2-yl-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-N-(furan-2-ylmethyl)pyrimidin-2-amine?
The canonical SMILES for N-butan-2-yl-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-N-(furan-2-ylmethyl)pyrimidin-2-amine is CCC(C)N(Cc1ccco1)c1ncc(-c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)cn1.
What is the InChIKey of N-butan-2-yl-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-N-(furan-2-ylmethyl)pyrimidin-2-amine?
The InChIKey is KVZQVJZKPCPRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N4O/c1-3-19(2)35(18-23-6-5-15-36-23)29-32-16-22(17-33-29)20-9-11-21(12-10-20)26-13-14-27(34-26)28-24(30)7-4-8-25(28)31/h4-12,15-17,19,26H,3,13-14,18H2,1-2H3.
What are the key properties of N-butan-2-yl-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-N-(furan-2-ylmethyl)pyrimidin-2-amine?
N-butan-2-yl-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-N-(furan-2-ylmethyl)pyrimidin-2-amine has a molecular weight of 486.57 g/mol, XLogP of 7.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-N-(furan-2-ylmethyl)pyrimidin-2-amine is sourced from PubChem (CID 58804287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).