N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

C21H27N5O3 — CID 118404571

IUPACN-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC1(C)c2cnc(NC3CCOC3)nc2CN1C(=O)N[C@H](CO)c1ccccc1
InChIInChI=1S/C21H27N5O3/c1-21(2)16-10-22-19(23-15-8-9-29-13-15)24-17(16)11-26(21)20(28)25-18(12-27)14-6-4-3-5-7-14/h3-7,10,15,18,27H,8-9,11-13H2,1-2H3,(H,25,28)(H,22,23,24)/t15?,18-/m1/s1
InChIKeyPMBLDDHALKMNNH-KPMSDPLLSA-N
MW397.48 g/mol
LogP2.17
Rot. Bonds5

About N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 118404571) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID118404571
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC NameN-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC1(C)c2cnc(NC3CCOC3)nc2CN1C(=O)N[C@H](CO)c1ccccc1
InChIInChI=1S/C21H27N5O3/c1-21(2)16-10-22-19(23-15-8-9-29-13-15)24-17(16)11-26(21)20(28)25-18(12-27)14-6-4-3-5-7-14/h3-7,10,15,18,27H,8-9,11-13H2,1-2H3,(H,25,28)(H,22,23,24)/t15?,18-/m1/s1
InChIKeyPMBLDDHALKMNNH-KPMSDPLLSA-N
XLogP2.17
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 118404571) is N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is CC1(C)c2cnc(NC3CCOC3)nc2CN1C(=O)N[C@H](CO)c1ccccc1.
What is the InChIKey of N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is PMBLDDHALKMNNH-KPMSDPLLSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-21(2)16-10-22-19(23-15-8-9-29-13-15)24-17(16)11-26(21)20(28)25-18(12-27)14-6-4-3-5-7-14/h3-7,10,15,18,27H,8-9,11-13H2,1-2H3,(H,25,28)(H,22,23,24)/t15?,18-/m1/s1.
What are the key properties of N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 2.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 118404571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).