1-(methylamino)-3-[3-[5-methyl-4-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol

C24H35N5O5S — CID 118883638

IUPAC1-(methylamino)-3-[3-[5-methyl-4-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOC3)c(C)c(N3CC[C@H](S(C)(=O)=O)C3)n2)c1
InChIInChI=1S/C24H35N5O5S/c1-16-22(26-18-8-10-33-14-18)27-23(28-24(16)29-9-7-21(13-29)35(3,31)32)17-5-4-6-20(11-17)34-15-19(30)12-25-2/h4-6,11,18-19,21,25,30H,7-10,12-15H2,1-3H3,(H,26,27,28)/t18?,19?,21-/m0/s1
InChIKeyPNMQBBBTAIRIDY-GRERDSQWSA-N
MW505.64 g/mol
LogP1.24
Rot. Bonds10

About 1-(methylamino)-3-[3-[5-methyl-4-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol

1-(methylamino)-3-[3-[5-methyl-4-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 118883638) has the molecular formula C24H35N5O5S and a molecular weight of 505.64 g/mol. Its IUPAC name is 1-(methylamino)-3-[3-[5-methyl-4-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(methylamino)-3-[3-[5-methyl-4-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol
PubChem CID118883638
Molecular FormulaC24H35N5O5S
Molecular Weight505.64 g/mol
Exact Mass505.24
IUPAC Name1-(methylamino)-3-[3-[5-methyl-4-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOC3)c(C)c(N3CC[C@H](S(C)(=O)=O)C3)n2)c1
InChIInChI=1S/C24H35N5O5S/c1-16-22(26-18-8-10-33-14-18)27-23(28-24(16)29-9-7-21(13-29)35(3,31)32)17-5-4-6-20(11-17)34-15-19(30)12-25-2/h4-6,11,18-19,21,25,30H,7-10,12-15H2,1-3H3,(H,26,27,28)/t18?,19?,21-/m0/s1
InChIKeyPNMQBBBTAIRIDY-GRERDSQWSA-N
XLogP1.24
TPSA125.91 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-[3-[5-methyl-4-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(methylamino)-3-[3-[5-methyl-4-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol (CID 118883638) is 1-(methylamino)-3-[3-[5-methyl-4-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(methylamino)-3-[3-[5-methyl-4-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(methylamino)-3-[3-[5-methyl-4-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol is CNCC(O)COc1cccc(-c2nc(NC3CCOC3)c(C)c(N3CC[C@H](S(C)(=O)=O)C3)n2)c1.
What is the InChIKey of 1-(methylamino)-3-[3-[5-methyl-4-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol?
The InChIKey is PNMQBBBTAIRIDY-GRERDSQWSA-N. The full InChI is InChI=1S/C24H35N5O5S/c1-16-22(26-18-8-10-33-14-18)27-23(28-24(16)29-9-7-21(13-29)35(3,31)32)17-5-4-6-20(11-17)34-15-19(30)12-25-2/h4-6,11,18-19,21,25,30H,7-10,12-15H2,1-3H3,(H,26,27,28)/t18?,19?,21-/m0/s1.
What are the key properties of 1-(methylamino)-3-[3-[5-methyl-4-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol?
1-(methylamino)-3-[3-[5-methyl-4-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 505.64 g/mol, XLogP of 1.24, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-[3-[5-methyl-4-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 118883638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).