2-[[6-[2-(1-phenylethylamino)-4-pyridinyl]-2-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]ethanol

C27H35N7O — CID 68908529

IUPAC2-[[6-[2-(1-phenylethylamino)-4-pyridinyl]-2-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]ethanol
SMILESCC(Nc1cc(-c2cc(NCCO)nc(N3C[C@@H]4C[C@H]3CN4C(C)C)n2)ccn1)c1ccccc1
InChIInChI=1S/C27H35N7O/c1-18(2)33-16-23-14-22(33)17-34(23)27-31-24(15-26(32-27)29-11-12-35)21-9-10-28-25(13-21)30-19(3)20-7-5-4-6-8-20/h4-10,13,15,18-19,22-23,35H,11-12,14,16-17H2,1-3H3,(H,28,30)(H,29,31,32)/t19?,22-,23-/m0/s1
InChIKeyNGRRPDPIQHAFMJ-MXQSGTKOSA-N
MW473.63 g/mol
LogP3.79
Rot. Bonds9

About 2-[[6-[2-(1-phenylethylamino)-4-pyridinyl]-2-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]ethanol

2-[[6-[2-(1-phenylethylamino)-4-pyridinyl]-2-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]ethanol (PubChem CID 68908529) has the molecular formula C27H35N7O and a molecular weight of 473.63 g/mol. Its IUPAC name is 2-[[6-[2-(1-phenylethylamino)-4-pyridinyl]-2-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[6-[2-(1-phenylethylamino)-4-pyridinyl]-2-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]ethanol
PubChem CID68908529
Molecular FormulaC27H35N7O
Molecular Weight473.63 g/mol
Exact Mass473.29
IUPAC Name2-[[6-[2-(1-phenylethylamino)-4-pyridinyl]-2-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]ethanol
SMILESCC(Nc1cc(-c2cc(NCCO)nc(N3C[C@@H]4C[C@H]3CN4C(C)C)n2)ccn1)c1ccccc1
InChIInChI=1S/C27H35N7O/c1-18(2)33-16-23-14-22(33)17-34(23)27-31-24(15-26(32-27)29-11-12-35)21-9-10-28-25(13-21)30-19(3)20-7-5-4-6-8-20/h4-10,13,15,18-19,22-23,35H,11-12,14,16-17H2,1-3H3,(H,28,30)(H,29,31,32)/t19?,22-,23-/m0/s1
InChIKeyNGRRPDPIQHAFMJ-MXQSGTKOSA-N
XLogP3.79
TPSA89.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.63
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[6-[2-(1-phenylethylamino)-4-pyridinyl]-2-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-(1-phenylethylamino)-4-pyridinyl]-2-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[[6-[2-(1-phenylethylamino)-4-pyridinyl]-2-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]ethanol (CID 68908529) is 2-[[6-[2-(1-phenylethylamino)-4-pyridinyl]-2-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[6-[2-(1-phenylethylamino)-4-pyridinyl]-2-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[6-[2-(1-phenylethylamino)-4-pyridinyl]-2-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]ethanol is CC(Nc1cc(-c2cc(NCCO)nc(N3C[C@@H]4C[C@H]3CN4C(C)C)n2)ccn1)c1ccccc1.
What is the InChIKey of 2-[[6-[2-(1-phenylethylamino)-4-pyridinyl]-2-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]ethanol?
The InChIKey is NGRRPDPIQHAFMJ-MXQSGTKOSA-N. The full InChI is InChI=1S/C27H35N7O/c1-18(2)33-16-23-14-22(33)17-34(23)27-31-24(15-26(32-27)29-11-12-35)21-9-10-28-25(13-21)30-19(3)20-7-5-4-6-8-20/h4-10,13,15,18-19,22-23,35H,11-12,14,16-17H2,1-3H3,(H,28,30)(H,29,31,32)/t19?,22-,23-/m0/s1.
What are the key properties of 2-[[6-[2-(1-phenylethylamino)-4-pyridinyl]-2-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]ethanol?
2-[[6-[2-(1-phenylethylamino)-4-pyridinyl]-2-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]ethanol has a molecular weight of 473.63 g/mol, XLogP of 3.79, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-(1-phenylethylamino)-4-pyridinyl]-2-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 68908529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).