(2S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]oxolane-2-carboxamide

C19H26F2N6O2 — CID 163256754

IUPAC(2S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]oxolane-2-carboxamide
SMILESNc1ncnc2c1ccn2C1CC[C@@H](C(=O)NCC2CCN(CC(F)F)CC2)O1
InChIInChI=1S/C19H26F2N6O2/c20-15(21)10-26-6-3-12(4-7-26)9-23-19(28)14-1-2-16(29-14)27-8-5-13-17(22)24-11-25-18(13)27/h5,8,11-12,14-16H,1-4,6-7,9-10H2,(H,23,28)(H2,22,24,25)/t14-,16?/m0/s1
InChIKeyUHQGBZZHXDTOFL-LBAUFKAWSA-N
MW408.45 g/mol
LogP1.78
Rot. Bonds6

About (2S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]oxolane-2-carboxamide

(2S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]oxolane-2-carboxamide (PubChem CID 163256754) has the molecular formula C19H26F2N6O2 and a molecular weight of 408.45 g/mol. Its IUPAC name is (2S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]oxolane-2-carboxamide
PubChem CID163256754
Molecular FormulaC19H26F2N6O2
Molecular Weight408.45 g/mol
Exact Mass408.21
IUPAC Name(2S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]oxolane-2-carboxamide
SMILESNc1ncnc2c1ccn2C1CC[C@@H](C(=O)NCC2CCN(CC(F)F)CC2)O1
InChIInChI=1S/C19H26F2N6O2/c20-15(21)10-26-6-3-12(4-7-26)9-23-19(28)14-1-2-16(29-14)27-8-5-13-17(22)24-11-25-18(13)27/h5,8,11-12,14-16H,1-4,6-7,9-10H2,(H,23,28)(H2,22,24,25)/t14-,16?/m0/s1
InChIKeyUHQGBZZHXDTOFL-LBAUFKAWSA-N
XLogP1.78
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]oxolane-2-carboxamide with MolForge

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Related Compounds

tert-butyl N-[[1-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]piperidin-3-yl]methyl]carbamate
CID 156542870
ethanamine;7-[5-(pyrrolidin-1-ylmethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 145365041
(2R,3R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 129361405
(2S,3R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 6479816
1-[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]-1-[4-(trifluoromethyl)phenyl]ethanol
CID 145183384
7-[5-[[2-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 130419247
(2S,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolane-2-carbaldehyde
CID 131965804
5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(dimethylamino)ethyl]oxolane-2-carboxamide
CID 163256890
7-[5-(1,8-diazaspiro[5.5]undecan-8-ylmethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 145365103
7-[[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-N-methylquinolin-2-amine
CID 166776556
(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-N-(1-methylpiperidin-4-yl)oxolane-2-carboxamide
CID 167007198
7-[(2R,5S)-5-(1,9-diazaspiro[5.5]undecan-1-ylmethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 145365015

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]oxolane-2-carboxamide?
The IUPAC name of (2S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]oxolane-2-carboxamide (CID 163256754) is (2S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]oxolane-2-carboxamide?
The canonical SMILES for (2S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]oxolane-2-carboxamide is Nc1ncnc2c1ccn2C1CC[C@@H](C(=O)NCC2CCN(CC(F)F)CC2)O1.
What is the InChIKey of (2S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]oxolane-2-carboxamide?
The InChIKey is UHQGBZZHXDTOFL-LBAUFKAWSA-N. The full InChI is InChI=1S/C19H26F2N6O2/c20-15(21)10-26-6-3-12(4-7-26)9-23-19(28)14-1-2-16(29-14)27-8-5-13-17(22)24-11-25-18(13)27/h5,8,11-12,14-16H,1-4,6-7,9-10H2,(H,23,28)(H2,22,24,25)/t14-,16?/m0/s1.
What are the key properties of (2S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]oxolane-2-carboxamide?
(2S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]oxolane-2-carboxamide has a molecular weight of 408.45 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]oxolane-2-carboxamide is sourced from PubChem (CID 163256754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).