1-[3-[4-(cyclopropylamino)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C22H31N5O3 — CID 85471639

IUPAC1-[3-[4-(cyclopropylamino)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(NC3CC3)n2)c1
InChIInChI=1S/C22H31N5O3/c1-23-13-18(28)14-30-19-4-2-3-15(11-19)22-26-20(24-16-5-6-16)12-21(27-22)25-17-7-9-29-10-8-17/h2-4,11-12,16-18,23,28H,5-10,13-14H2,1H3,(H2,24,25,26,27)
InChIKeyBGCTVTWJEJHRBS-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.27
Rot. Bonds10

About 1-[3-[4-(cyclopropylamino)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-(cyclopropylamino)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 85471639) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-[3-[4-(cyclopropylamino)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-(cyclopropylamino)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID85471639
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name1-[3-[4-(cyclopropylamino)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(NC3CC3)n2)c1
InChIInChI=1S/C22H31N5O3/c1-23-13-18(28)14-30-19-4-2-3-15(11-19)22-26-20(24-16-5-6-16)12-21(27-22)25-17-7-9-29-10-8-17/h2-4,11-12,16-18,23,28H,5-10,13-14H2,1H3,(H2,24,25,26,27)
InChIKeyBGCTVTWJEJHRBS-UHFFFAOYSA-N
XLogP2.27
TPSA100.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(cyclopropylamino)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-(cyclopropylamino)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 85471639) is 1-[3-[4-(cyclopropylamino)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-(cyclopropylamino)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-(cyclopropylamino)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(NC3CC3)n2)c1.
What is the InChIKey of 1-[3-[4-(cyclopropylamino)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is BGCTVTWJEJHRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-23-13-18(28)14-30-19-4-2-3-15(11-19)22-26-20(24-16-5-6-16)12-21(27-22)25-17-7-9-29-10-8-17/h2-4,11-12,16-18,23,28H,5-10,13-14H2,1H3,(H2,24,25,26,27).
What are the key properties of 1-[3-[4-(cyclopropylamino)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-(cyclopropylamino)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 413.52 g/mol, XLogP of 2.27, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(cyclopropylamino)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 85471639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).