4-[[(1S,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-2-methoxy-3-methylphenyl)methyl]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide

C22H26FN5O4 — CID 159965568

IUPAC4-[[(1S,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-2-methoxy-3-methylphenyl)methyl]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide
SMILESCOc1c(C)cc(F)cc1CN(C)C(=O)C1=NCc2ncnc(N[C@H]3CC[C@@H](O)[C@H]3O)c21
InChIInChI=1S/C22H26FN5O4/c1-11-6-13(23)7-12(20(11)32-3)9-28(2)22(31)18-17-15(8-24-18)25-10-26-21(17)27-14-4-5-16(29)19(14)30/h6-7,10,14,16,19,29-30H,4-5,8-9H2,1-3H3,(H,25,26,27)/t14-,16+,19-/m0/s1
InChIKeyXJDUYQNYRGGKBL-GMBSWORKSA-N
MW443.48 g/mol
LogP1.19
Rot. Bonds6

About 4-[[(1S,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-2-methoxy-3-methylphenyl)methyl]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide

4-[[(1S,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-2-methoxy-3-methylphenyl)methyl]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide (PubChem CID 159965568) has the molecular formula C22H26FN5O4 and a molecular weight of 443.48 g/mol. Its IUPAC name is 4-[[(1S,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-2-methoxy-3-methylphenyl)methyl]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[(1S,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-2-methoxy-3-methylphenyl)methyl]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide
PubChem CID159965568
Molecular FormulaC22H26FN5O4
Molecular Weight443.48 g/mol
Exact Mass443.20
IUPAC Name4-[[(1S,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-2-methoxy-3-methylphenyl)methyl]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide
SMILESCOc1c(C)cc(F)cc1CN(C)C(=O)C1=NCc2ncnc(N[C@H]3CC[C@@H](O)[C@H]3O)c21
InChIInChI=1S/C22H26FN5O4/c1-11-6-13(23)7-12(20(11)32-3)9-28(2)22(31)18-17-15(8-24-18)25-10-26-21(17)27-14-4-5-16(29)19(14)30/h6-7,10,14,16,19,29-30H,4-5,8-9H2,1-3H3,(H,25,26,27)/t14-,16+,19-/m0/s1
InChIKeyXJDUYQNYRGGKBL-GMBSWORKSA-N
XLogP1.19
TPSA120.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[(1S,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-2-methoxy-3-methylphenyl)methyl]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-2-methoxy-3-methylphenyl)methyl]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-[[(1S,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-2-methoxy-3-methylphenyl)methyl]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide (CID 159965568) is 4-[[(1S,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-2-methoxy-3-methylphenyl)methyl]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[(1S,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-2-methoxy-3-methylphenyl)methyl]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[[(1S,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-2-methoxy-3-methylphenyl)methyl]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide is COc1c(C)cc(F)cc1CN(C)C(=O)C1=NCc2ncnc(N[C@H]3CC[C@@H](O)[C@H]3O)c21.
What is the InChIKey of 4-[[(1S,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-2-methoxy-3-methylphenyl)methyl]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide?
The InChIKey is XJDUYQNYRGGKBL-GMBSWORKSA-N. The full InChI is InChI=1S/C22H26FN5O4/c1-11-6-13(23)7-12(20(11)32-3)9-28(2)22(31)18-17-15(8-24-18)25-10-26-21(17)27-14-4-5-16(29)19(14)30/h6-7,10,14,16,19,29-30H,4-5,8-9H2,1-3H3,(H,25,26,27)/t14-,16+,19-/m0/s1.
What are the key properties of 4-[[(1S,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-2-methoxy-3-methylphenyl)methyl]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide?
4-[[(1S,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-2-methoxy-3-methylphenyl)methyl]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide has a molecular weight of 443.48 g/mol, XLogP of 1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-2-methoxy-3-methylphenyl)methyl]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 159965568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).