(2S)-N-[1-[4-(2-tert-butylpyrimidin-4-yl)-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine

C22H28F2N4 — CID 175374412

IUPAC(2S)-N-[1-[4-(2-tert-butylpyrimidin-4-yl)-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine
SMILESCC[C@H]1CC(NC(C)c2cc(F)c(-c3ccnc(C(C)(C)C)n3)cc2F)=CN1
InChIInChI=1S/C22H28F2N4/c1-6-14-9-15(12-26-14)27-13(2)16-10-19(24)17(11-18(16)23)20-7-8-25-21(28-20)22(3,4)5/h7-8,10-14,26-27H,6,9H2,1-5H3/t13?,14-/m0/s1
InChIKeyVKEHAMAUFNINBP-KZUDCZAMSA-N
MW386.49 g/mol
LogP4.98
Rot. Bonds5

About (2S)-N-[1-[4-(2-tert-butylpyrimidin-4-yl)-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine

(2S)-N-[1-[4-(2-tert-butylpyrimidin-4-yl)-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine (PubChem CID 175374412) has the molecular formula C22H28F2N4 and a molecular weight of 386.49 g/mol. Its IUPAC name is (2S)-N-[1-[4-(2-tert-butylpyrimidin-4-yl)-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine.

Molecular Properties

Compound Name(2S)-N-[1-[4-(2-tert-butylpyrimidin-4-yl)-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine
PubChem CID175374412
Molecular FormulaC22H28F2N4
Molecular Weight386.49 g/mol
Exact Mass386.23
IUPAC Name(2S)-N-[1-[4-(2-tert-butylpyrimidin-4-yl)-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine
SMILESCC[C@H]1CC(NC(C)c2cc(F)c(-c3ccnc(C(C)(C)C)n3)cc2F)=CN1
InChIInChI=1S/C22H28F2N4/c1-6-14-9-15(12-26-14)27-13(2)16-10-19(24)17(11-18(16)23)20-7-8-25-21(28-20)22(3,4)5/h7-8,10-14,26-27H,6,9H2,1-5H3/t13?,14-/m0/s1
InChIKeyVKEHAMAUFNINBP-KZUDCZAMSA-N
XLogP4.98
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[4-(2-tert-butylpyrimidin-4-yl)-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine?
The IUPAC name of (2S)-N-[1-[4-(2-tert-butylpyrimidin-4-yl)-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine (CID 175374412) is (2S)-N-[1-[4-(2-tert-butylpyrimidin-4-yl)-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine.
What is the SMILES notation for (2S)-N-[1-[4-(2-tert-butylpyrimidin-4-yl)-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine?
The canonical SMILES for (2S)-N-[1-[4-(2-tert-butylpyrimidin-4-yl)-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine is CC[C@H]1CC(NC(C)c2cc(F)c(-c3ccnc(C(C)(C)C)n3)cc2F)=CN1.
What is the InChIKey of (2S)-N-[1-[4-(2-tert-butylpyrimidin-4-yl)-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine?
The InChIKey is VKEHAMAUFNINBP-KZUDCZAMSA-N. The full InChI is InChI=1S/C22H28F2N4/c1-6-14-9-15(12-26-14)27-13(2)16-10-19(24)17(11-18(16)23)20-7-8-25-21(28-20)22(3,4)5/h7-8,10-14,26-27H,6,9H2,1-5H3/t13?,14-/m0/s1.
What are the key properties of (2S)-N-[1-[4-(2-tert-butylpyrimidin-4-yl)-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine?
(2S)-N-[1-[4-(2-tert-butylpyrimidin-4-yl)-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine has a molecular weight of 386.49 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[4-(2-tert-butylpyrimidin-4-yl)-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine is sourced from PubChem (CID 175374412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).