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

C23H30N6O3 — CID 118883624

IUPAC1-(methylamino)-3-[3-[5-methyl-4-(2-methylpyrazol-3-yl)-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N[C@@H]3CCOC3)c(C)c(-c3ccnn3C)n2)c1
InChIInChI=1S/C23H30N6O3/c1-15-21(20-7-9-25-29(20)3)27-23(28-22(15)26-17-8-10-31-13-17)16-5-4-6-19(11-16)32-14-18(30)12-24-2/h4-7,9,11,17-18,24,30H,8,10,12-14H2,1-3H3,(H,26,27,28)/t17-,18?/m1/s1
InChIKeySPBMRXZSKZENDI-QNSVNVJESA-N
MW438.53 g/mol
LogP2.01
Rot. Bonds9

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

1-(methylamino)-3-[3-[5-methyl-4-(2-methylpyrazol-3-yl)-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 118883624) has the molecular formula C23H30N6O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-(methylamino)-3-[3-[5-methyl-4-(2-methylpyrazol-3-yl)-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(methylamino)-3-[3-[5-methyl-4-(2-methylpyrazol-3-yl)-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol
PubChem CID118883624
Molecular FormulaC23H30N6O3
Molecular Weight438.53 g/mol
Exact Mass438.24
IUPAC Name1-(methylamino)-3-[3-[5-methyl-4-(2-methylpyrazol-3-yl)-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N[C@@H]3CCOC3)c(C)c(-c3ccnn3C)n2)c1
InChIInChI=1S/C23H30N6O3/c1-15-21(20-7-9-25-29(20)3)27-23(28-22(15)26-17-8-10-31-13-17)16-5-4-6-19(11-16)32-14-18(30)12-24-2/h4-7,9,11,17-18,24,30H,8,10,12-14H2,1-3H3,(H,26,27,28)/t17-,18?/m1/s1
InChIKeySPBMRXZSKZENDI-QNSVNVJESA-N
XLogP2.01
TPSA106.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-[3-[5-methyl-4-(2-methylpyrazol-3-yl)-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(methylamino)-3-[3-[5-methyl-4-(2-methylpyrazol-3-yl)-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol (CID 118883624) is 1-(methylamino)-3-[3-[5-methyl-4-(2-methylpyrazol-3-yl)-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(methylamino)-3-[3-[5-methyl-4-(2-methylpyrazol-3-yl)-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(methylamino)-3-[3-[5-methyl-4-(2-methylpyrazol-3-yl)-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol is CNCC(O)COc1cccc(-c2nc(N[C@@H]3CCOC3)c(C)c(-c3ccnn3C)n2)c1.
What is the InChIKey of 1-(methylamino)-3-[3-[5-methyl-4-(2-methylpyrazol-3-yl)-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol?
The InChIKey is SPBMRXZSKZENDI-QNSVNVJESA-N. The full InChI is InChI=1S/C23H30N6O3/c1-15-21(20-7-9-25-29(20)3)27-23(28-22(15)26-17-8-10-31-13-17)16-5-4-6-19(11-16)32-14-18(30)12-24-2/h4-7,9,11,17-18,24,30H,8,10,12-14H2,1-3H3,(H,26,27,28)/t17-,18?/m1/s1.
What are the key properties of 1-(methylamino)-3-[3-[5-methyl-4-(2-methylpyrazol-3-yl)-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol?
1-(methylamino)-3-[3-[5-methyl-4-(2-methylpyrazol-3-yl)-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 438.53 g/mol, XLogP of 2.01, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-[3-[5-methyl-4-(2-methylpyrazol-3-yl)-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 118883624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).