N-[(2,5-difluorophenyl)methyl]-N-ethyl-4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide

C21H23F2N5O3 — CID 161269196

IUPACN-[(2,5-difluorophenyl)methyl]-N-ethyl-4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide
SMILESCCN(Cc1cc(F)ccc1F)C(=O)C1=NCc2ncnc(N[C@@H]3COCC[C@H]3O)c21
InChIInChI=1S/C21H23F2N5O3/c1-2-28(9-12-7-13(22)3-4-14(12)23)21(30)19-18-15(8-24-19)25-11-26-20(18)27-16-10-31-6-5-17(16)29/h3-4,7,11,16-17,29H,2,5-6,8-10H2,1H3,(H,25,26,27)/t16-,17-/m1/s1
InChIKeyPFNBMTFONMNOGU-IAGOWNOFSA-N
MW431.44 g/mol
LogP1.67
Rot. Bonds6

About N-[(2,5-difluorophenyl)methyl]-N-ethyl-4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide

N-[(2,5-difluorophenyl)methyl]-N-ethyl-4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide (PubChem CID 161269196) has the molecular formula C21H23F2N5O3 and a molecular weight of 431.44 g/mol. Its IUPAC name is N-[(2,5-difluorophenyl)methyl]-N-ethyl-4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(2,5-difluorophenyl)methyl]-N-ethyl-4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide
PubChem CID161269196
Molecular FormulaC21H23F2N5O3
Molecular Weight431.44 g/mol
Exact Mass431.18
IUPAC NameN-[(2,5-difluorophenyl)methyl]-N-ethyl-4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide
SMILESCCN(Cc1cc(F)ccc1F)C(=O)C1=NCc2ncnc(N[C@@H]3COCC[C@H]3O)c21
InChIInChI=1S/C21H23F2N5O3/c1-2-28(9-12-7-13(22)3-4-14(12)23)21(30)19-18-15(8-24-19)25-11-26-20(18)27-16-10-31-6-5-17(16)29/h3-4,7,11,16-17,29H,2,5-6,8-10H2,1H3,(H,25,26,27)/t16-,17-/m1/s1
InChIKeyPFNBMTFONMNOGU-IAGOWNOFSA-N
XLogP1.67
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-difluorophenyl)methyl]-N-ethyl-4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide?
The IUPAC name of N-[(2,5-difluorophenyl)methyl]-N-ethyl-4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide (CID 161269196) is N-[(2,5-difluorophenyl)methyl]-N-ethyl-4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(2,5-difluorophenyl)methyl]-N-ethyl-4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(2,5-difluorophenyl)methyl]-N-ethyl-4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide is CCN(Cc1cc(F)ccc1F)C(=O)C1=NCc2ncnc(N[C@@H]3COCC[C@H]3O)c21.
What is the InChIKey of N-[(2,5-difluorophenyl)methyl]-N-ethyl-4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide?
The InChIKey is PFNBMTFONMNOGU-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H23F2N5O3/c1-2-28(9-12-7-13(22)3-4-14(12)23)21(30)19-18-15(8-24-19)25-11-26-20(18)27-16-10-31-6-5-17(16)29/h3-4,7,11,16-17,29H,2,5-6,8-10H2,1H3,(H,25,26,27)/t16-,17-/m1/s1.
What are the key properties of N-[(2,5-difluorophenyl)methyl]-N-ethyl-4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide?
N-[(2,5-difluorophenyl)methyl]-N-ethyl-4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide has a molecular weight of 431.44 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-difluorophenyl)methyl]-N-ethyl-4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 161269196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).