1-[3-[4-(2-fluoro-3-pyridinyl)-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C24H28FN5O3 — CID 118883625

IUPAC1-[3-[4-(2-fluoro-3-pyridinyl)-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N[C@@H]3CCOC3)c(C)c(-c3cccnc3F)n2)c1
InChIInChI=1S/C24H28FN5O3/c1-15-21(20-7-4-9-27-22(20)25)29-24(30-23(15)28-17-8-10-32-13-17)16-5-3-6-19(11-16)33-14-18(31)12-26-2/h3-7,9,11,17-18,26,31H,8,10,12-14H2,1-2H3,(H,28,29,30)/t17-,18?/m1/s1
InChIKeyYNGUPDKHVPMDTN-QNSVNVJESA-N
MW453.52 g/mol
LogP2.81
Rot. Bonds9

About 1-[3-[4-(2-fluoro-3-pyridinyl)-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-(2-fluoro-3-pyridinyl)-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118883625) has the molecular formula C24H28FN5O3 and a molecular weight of 453.52 g/mol. Its IUPAC name is 1-[3-[4-(2-fluoro-3-pyridinyl)-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-(2-fluoro-3-pyridinyl)-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118883625
Molecular FormulaC24H28FN5O3
Molecular Weight453.52 g/mol
Exact Mass453.22
IUPAC Name1-[3-[4-(2-fluoro-3-pyridinyl)-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N[C@@H]3CCOC3)c(C)c(-c3cccnc3F)n2)c1
InChIInChI=1S/C24H28FN5O3/c1-15-21(20-7-4-9-27-22(20)25)29-24(30-23(15)28-17-8-10-32-13-17)16-5-3-6-19(11-16)33-14-18(31)12-26-2/h3-7,9,11,17-18,26,31H,8,10,12-14H2,1-2H3,(H,28,29,30)/t17-,18?/m1/s1
InChIKeyYNGUPDKHVPMDTN-QNSVNVJESA-N
XLogP2.81
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-fluoro-3-pyridinyl)-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-(2-fluoro-3-pyridinyl)-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118883625) is 1-[3-[4-(2-fluoro-3-pyridinyl)-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-(2-fluoro-3-pyridinyl)-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-(2-fluoro-3-pyridinyl)-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(N[C@@H]3CCOC3)c(C)c(-c3cccnc3F)n2)c1.
What is the InChIKey of 1-[3-[4-(2-fluoro-3-pyridinyl)-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is YNGUPDKHVPMDTN-QNSVNVJESA-N. The full InChI is InChI=1S/C24H28FN5O3/c1-15-21(20-7-4-9-27-22(20)25)29-24(30-23(15)28-17-8-10-32-13-17)16-5-3-6-19(11-16)33-14-18(31)12-26-2/h3-7,9,11,17-18,26,31H,8,10,12-14H2,1-2H3,(H,28,29,30)/t17-,18?/m1/s1.
What are the key properties of 1-[3-[4-(2-fluoro-3-pyridinyl)-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-(2-fluoro-3-pyridinyl)-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 453.52 g/mol, XLogP of 2.81, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-fluoro-3-pyridinyl)-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118883625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).