1-[3-[4-[cyclopropyl-[(3R)-oxolan-3-yl]amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C25H35N5O4 — CID 118881180

IUPAC1-[3-[4-[cyclopropyl-[(3R)-oxolan-3-yl]amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N3CCOCC3)cc(N(C3CC3)[C@@H]3CCOC3)n2)c1
InChIInChI=1S/C25H35N5O4/c1-26-15-21(31)17-34-22-4-2-3-18(13-22)25-27-23(29-8-11-32-12-9-29)14-24(28-25)30(19-5-6-19)20-7-10-33-16-20/h2-4,13-14,19-21,26,31H,5-12,15-17H2,1H3/t20-,21?/m1/s1
InChIKeyAAFCUGRLUPMULV-VQCQRNETSA-N
MW469.59 g/mol
LogP1.70
Rot. Bonds10

About 1-[3-[4-[cyclopropyl-[(3R)-oxolan-3-yl]amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-[cyclopropyl-[(3R)-oxolan-3-yl]amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881180) has the molecular formula C25H35N5O4 and a molecular weight of 469.59 g/mol. Its IUPAC name is 1-[3-[4-[cyclopropyl-[(3R)-oxolan-3-yl]amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-[cyclopropyl-[(3R)-oxolan-3-yl]amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881180
Molecular FormulaC25H35N5O4
Molecular Weight469.59 g/mol
Exact Mass469.27
IUPAC Name1-[3-[4-[cyclopropyl-[(3R)-oxolan-3-yl]amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N3CCOCC3)cc(N(C3CC3)[C@@H]3CCOC3)n2)c1
InChIInChI=1S/C25H35N5O4/c1-26-15-21(31)17-34-22-4-2-3-18(13-22)25-27-23(29-8-11-32-12-9-29)14-24(28-25)30(19-5-6-19)20-7-10-33-16-20/h2-4,13-14,19-21,26,31H,5-12,15-17H2,1H3/t20-,21?/m1/s1
InChIKeyAAFCUGRLUPMULV-VQCQRNETSA-N
XLogP1.70
TPSA92.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[cyclopropyl-[(3R)-oxolan-3-yl]amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-[cyclopropyl-[(3R)-oxolan-3-yl]amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881180) is 1-[3-[4-[cyclopropyl-[(3R)-oxolan-3-yl]amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-[cyclopropyl-[(3R)-oxolan-3-yl]amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-[cyclopropyl-[(3R)-oxolan-3-yl]amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(N3CCOCC3)cc(N(C3CC3)[C@@H]3CCOC3)n2)c1.
What is the InChIKey of 1-[3-[4-[cyclopropyl-[(3R)-oxolan-3-yl]amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is AAFCUGRLUPMULV-VQCQRNETSA-N. The full InChI is InChI=1S/C25H35N5O4/c1-26-15-21(31)17-34-22-4-2-3-18(13-22)25-27-23(29-8-11-32-12-9-29)14-24(28-25)30(19-5-6-19)20-7-10-33-16-20/h2-4,13-14,19-21,26,31H,5-12,15-17H2,1H3/t20-,21?/m1/s1.
What are the key properties of 1-[3-[4-[cyclopropyl-[(3R)-oxolan-3-yl]amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-[cyclopropyl-[(3R)-oxolan-3-yl]amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 469.59 g/mol, XLogP of 1.70, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[cyclopropyl-[(3R)-oxolan-3-yl]amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).