N-[(6-chloro-3-pyridinyl)methyl]-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-N-ethylpyrimidin-2-amine

C28H24ClF2N5 — CID 58804302

IUPACN-[(6-chloro-3-pyridinyl)methyl]-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-N-ethylpyrimidin-2-amine
SMILESCCN(Cc1ccc(Cl)nc1)c1ncc(-c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)cn1
InChIInChI=1S/C28H24ClF2N5/c1-2-36(17-18-6-13-26(29)32-14-18)28-33-15-21(16-34-28)19-7-9-20(10-8-19)24-11-12-25(35-24)27-22(30)4-3-5-23(27)31/h3-10,13-16,24H,2,11-12,17H2,1H3
InChIKeyUURUXCDGGKBBGD-UHFFFAOYSA-N
MW503.98 g/mol
LogP6.82
Rot. Bonds7

About N-[(6-chloro-3-pyridinyl)methyl]-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-N-ethylpyrimidin-2-amine

N-[(6-chloro-3-pyridinyl)methyl]-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-N-ethylpyrimidin-2-amine (PubChem CID 58804302) has the molecular formula C28H24ClF2N5 and a molecular weight of 503.98 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-N-ethylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)methyl]-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-N-ethylpyrimidin-2-amine
PubChem CID58804302
Molecular FormulaC28H24ClF2N5
Molecular Weight503.98 g/mol
Exact Mass503.17
IUPAC NameN-[(6-chloro-3-pyridinyl)methyl]-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-N-ethylpyrimidin-2-amine
SMILESCCN(Cc1ccc(Cl)nc1)c1ncc(-c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)cn1
InChIInChI=1S/C28H24ClF2N5/c1-2-36(17-18-6-13-26(29)32-14-18)28-33-15-21(16-34-28)19-7-9-20(10-8-19)24-11-12-25(35-24)27-22(30)4-3-5-23(27)31/h3-10,13-16,24H,2,11-12,17H2,1H3
InChIKeyUURUXCDGGKBBGD-UHFFFAOYSA-N
XLogP6.82
TPSA54.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.98
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-N-ethylpyrimidin-2-amine?
The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-N-ethylpyrimidin-2-amine (CID 58804302) is N-[(6-chloro-3-pyridinyl)methyl]-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-N-ethylpyrimidin-2-amine.
What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methyl]-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-N-ethylpyrimidin-2-amine?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-N-ethylpyrimidin-2-amine is CCN(Cc1ccc(Cl)nc1)c1ncc(-c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)cn1.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-N-ethylpyrimidin-2-amine?
The InChIKey is UURUXCDGGKBBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF2N5/c1-2-36(17-18-6-13-26(29)32-14-18)28-33-15-21(16-34-28)19-7-9-20(10-8-19)24-11-12-25(35-24)27-22(30)4-3-5-23(27)31/h3-10,13-16,24H,2,11-12,17H2,1H3.
What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-N-ethylpyrimidin-2-amine?
N-[(6-chloro-3-pyridinyl)methyl]-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-N-ethylpyrimidin-2-amine has a molecular weight of 503.98 g/mol, XLogP of 6.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3-pyridinyl)methyl]-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-N-ethylpyrimidin-2-amine is sourced from PubChem (CID 58804302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).