N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

C22H28FN5O3 — CID 118404597

IUPACN-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)N[C@H](CO)c1cccc(F)c1
InChIInChI=1S/C22H28FN5O3/c1-22(2)17-11-24-20(25-16-6-8-31-9-7-16)26-18(17)12-28(22)21(30)27-19(13-29)14-4-3-5-15(23)10-14/h3-5,10-11,16,19,29H,6-9,12-13H2,1-2H3,(H,27,30)(H,24,25,26)/t19-/m1/s1
InChIKeyAGEVBNGMANORJS-LJQANCHMSA-N
MW429.50 g/mol
LogP2.70
Rot. Bonds5

About N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 118404597) has the molecular formula C22H28FN5O3 and a molecular weight of 429.50 g/mol. Its IUPAC name is N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID118404597
Molecular FormulaC22H28FN5O3
Molecular Weight429.50 g/mol
Exact Mass429.22
IUPAC NameN-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)N[C@H](CO)c1cccc(F)c1
InChIInChI=1S/C22H28FN5O3/c1-22(2)17-11-24-20(25-16-6-8-31-9-7-16)26-18(17)12-28(22)21(30)27-19(13-29)14-4-3-5-15(23)10-14/h3-5,10-11,16,19,29H,6-9,12-13H2,1-2H3,(H,27,30)(H,24,25,26)/t19-/m1/s1
InChIKeyAGEVBNGMANORJS-LJQANCHMSA-N
XLogP2.70
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 118404597) is N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)N[C@H](CO)c1cccc(F)c1.
What is the InChIKey of N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is AGEVBNGMANORJS-LJQANCHMSA-N. The full InChI is InChI=1S/C22H28FN5O3/c1-22(2)17-11-24-20(25-16-6-8-31-9-7-16)26-18(17)12-28(22)21(30)27-19(13-29)14-4-3-5-15(23)10-14/h3-5,10-11,16,19,29H,6-9,12-13H2,1-2H3,(H,27,30)(H,24,25,26)/t19-/m1/s1.
What are the key properties of N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 429.50 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 118404597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).