2-amino-2-[4-[4-[3-tert-butyl-4-(propan-2-ylamino)phenyl]pyrimidin-2-yl]phenyl]ethanol;2-amino-2-[4-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]ethanol

C50H63N7O3 — CID 158947602

IUPAC2-amino-2-[4-[4-[3-tert-butyl-4-(propan-2-ylamino)phenyl]pyrimidin-2-yl]phenyl]ethanol;2-amino-2-[4-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]ethanol
SMILESCC(C)Nc1ccc(-c2ccnc(-c3ccc(C(N)CO)cc3)n2)cc1C(C)(C)C.CC(C)Oc1ccc(-c2ccnc(-c3ccc(C(N)CO)cc3)n2)cc1C(C)(C)C
InChIInChI=1S/C25H32N4O.C25H31N3O2/c1-16(2)28-23-11-10-19(14-20(23)25(3,4)5)22-12-13-27-24(29-22)18-8-6-17(7-9-18)21(26)15-30;1-16(2)30-23-11-10-19(14-20(23)25(3,4)5)22-12-13-27-24(28-22)18-8-6-17(7-9-18)21(26)15-29/h6-14,16,21,28,30H,15,26H2,1-5H3;6-14,16,21,29H,15,26H2,1-5H3
InChIKeyJLABPQAZFDVBMW-UHFFFAOYSA-N
MW810.10 g/mol
LogP9.81
Rot. Bonds12

About 2-amino-2-[4-[4-[3-tert-butyl-4-(propan-2-ylamino)phenyl]pyrimidin-2-yl]phenyl]ethanol;2-amino-2-[4-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]ethanol

2-amino-2-[4-[4-[3-tert-butyl-4-(propan-2-ylamino)phenyl]pyrimidin-2-yl]phenyl]ethanol;2-amino-2-[4-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]ethanol (PubChem CID 158947602) has the molecular formula C50H63N7O3 and a molecular weight of 810.10 g/mol. Its IUPAC name is 2-amino-2-[4-[4-[3-tert-butyl-4-(propan-2-ylamino)phenyl]pyrimidin-2-yl]phenyl]ethanol;2-amino-2-[4-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]ethanol.

Molecular Properties

Compound Name2-amino-2-[4-[4-[3-tert-butyl-4-(propan-2-ylamino)phenyl]pyrimidin-2-yl]phenyl]ethanol;2-amino-2-[4-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]ethanol
PubChem CID158947602
Molecular FormulaC50H63N7O3
Molecular Weight810.10 g/mol
Exact Mass809.50
IUPAC Name2-amino-2-[4-[4-[3-tert-butyl-4-(propan-2-ylamino)phenyl]pyrimidin-2-yl]phenyl]ethanol;2-amino-2-[4-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]ethanol
SMILESCC(C)Nc1ccc(-c2ccnc(-c3ccc(C(N)CO)cc3)n2)cc1C(C)(C)C.CC(C)Oc1ccc(-c2ccnc(-c3ccc(C(N)CO)cc3)n2)cc1C(C)(C)C
InChIInChI=1S/C25H32N4O.C25H31N3O2/c1-16(2)28-23-11-10-19(14-20(23)25(3,4)5)22-12-13-27-24(29-22)18-8-6-17(7-9-18)21(26)15-30;1-16(2)30-23-11-10-19(14-20(23)25(3,4)5)22-12-13-27-24(28-22)18-8-6-17(7-9-18)21(26)15-29/h6-14,16,21,28,30H,15,26H2,1-5H3;6-14,16,21,29H,15,26H2,1-5H3
InChIKeyJLABPQAZFDVBMW-UHFFFAOYSA-N
XLogP9.81
TPSA165.32 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.10
LogP ≤ 59.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 2-amino-2-[4-[4-[3-tert-butyl-4-(propan-2-ylamino)phenyl]pyrimidin-2-yl]phenyl]ethanol;2-amino-2-[4-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[4-[4-[3-tert-butyl-4-(propan-2-ylamino)phenyl]pyrimidin-2-yl]phenyl]ethanol;2-amino-2-[4-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]ethanol?
The IUPAC name of 2-amino-2-[4-[4-[3-tert-butyl-4-(propan-2-ylamino)phenyl]pyrimidin-2-yl]phenyl]ethanol;2-amino-2-[4-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]ethanol (CID 158947602) is 2-amino-2-[4-[4-[3-tert-butyl-4-(propan-2-ylamino)phenyl]pyrimidin-2-yl]phenyl]ethanol;2-amino-2-[4-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]ethanol.
What is the SMILES notation for 2-amino-2-[4-[4-[3-tert-butyl-4-(propan-2-ylamino)phenyl]pyrimidin-2-yl]phenyl]ethanol;2-amino-2-[4-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]ethanol?
The canonical SMILES for 2-amino-2-[4-[4-[3-tert-butyl-4-(propan-2-ylamino)phenyl]pyrimidin-2-yl]phenyl]ethanol;2-amino-2-[4-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]ethanol is CC(C)Nc1ccc(-c2ccnc(-c3ccc(C(N)CO)cc3)n2)cc1C(C)(C)C.CC(C)Oc1ccc(-c2ccnc(-c3ccc(C(N)CO)cc3)n2)cc1C(C)(C)C.
What is the InChIKey of 2-amino-2-[4-[4-[3-tert-butyl-4-(propan-2-ylamino)phenyl]pyrimidin-2-yl]phenyl]ethanol;2-amino-2-[4-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]ethanol?
The InChIKey is JLABPQAZFDVBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O.C25H31N3O2/c1-16(2)28-23-11-10-19(14-20(23)25(3,4)5)22-12-13-27-24(29-22)18-8-6-17(7-9-18)21(26)15-30;1-16(2)30-23-11-10-19(14-20(23)25(3,4)5)22-12-13-27-24(28-22)18-8-6-17(7-9-18)21(26)15-29/h6-14,16,21,28,30H,15,26H2,1-5H3;6-14,16,21,29H,15,26H2,1-5H3.
What are the key properties of 2-amino-2-[4-[4-[3-tert-butyl-4-(propan-2-ylamino)phenyl]pyrimidin-2-yl]phenyl]ethanol;2-amino-2-[4-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]ethanol?
2-amino-2-[4-[4-[3-tert-butyl-4-(propan-2-ylamino)phenyl]pyrimidin-2-yl]phenyl]ethanol;2-amino-2-[4-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]ethanol has a molecular weight of 810.10 g/mol, XLogP of 9.81, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[4-[4-[3-tert-butyl-4-(propan-2-ylamino)phenyl]pyrimidin-2-yl]phenyl]ethanol;2-amino-2-[4-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]ethanol is sourced from PubChem (CID 158947602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).