4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3R,4S)-4-fluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C25H27F2N5O4 — CID 67957000

IUPAC4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3R,4S)-4-fluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCc1[nH]c2c(-c3cc(F)ccc3OCC3CC3)ncnc2c1C(=O)N[C@@H]1CN(C(=O)[C@H](C)O)C[C@@H]1F
InChIInChI=1S/C25H27F2N5O4/c1-12-20(24(34)31-18-9-32(8-17(18)27)25(35)13(2)33)22-23(30-12)21(28-11-29-22)16-7-15(26)5-6-19(16)36-10-14-3-4-14/h5-7,11,13-14,17-18,30,33H,3-4,8-10H2,1-2H3,(H,31,34)/t13-,17-,18+/m0/s1
InChIKeyYMTMQJPHXMJIDD-DOPJRALCSA-N
MW499.52 g/mol
LogP2.52
Rot. Bonds7

About 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3R,4S)-4-fluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3R,4S)-4-fluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67957000) has the molecular formula C25H27F2N5O4 and a molecular weight of 499.52 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3R,4S)-4-fluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3R,4S)-4-fluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID67957000
Molecular FormulaC25H27F2N5O4
Molecular Weight499.52 g/mol
Exact Mass499.20
IUPAC Name4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3R,4S)-4-fluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCc1[nH]c2c(-c3cc(F)ccc3OCC3CC3)ncnc2c1C(=O)N[C@@H]1CN(C(=O)[C@H](C)O)C[C@@H]1F
InChIInChI=1S/C25H27F2N5O4/c1-12-20(24(34)31-18-9-32(8-17(18)27)25(35)13(2)33)22-23(30-12)21(28-11-29-22)16-7-15(26)5-6-19(16)36-10-14-3-4-14/h5-7,11,13-14,17-18,30,33H,3-4,8-10H2,1-2H3,(H,31,34)/t13-,17-,18+/m0/s1
InChIKeyYMTMQJPHXMJIDD-DOPJRALCSA-N
XLogP2.52
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3R,4S)-4-fluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3R,4S)-4-fluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3R,4S)-4-fluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67957000) is 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3R,4S)-4-fluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3R,4S)-4-fluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3R,4S)-4-fluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is Cc1[nH]c2c(-c3cc(F)ccc3OCC3CC3)ncnc2c1C(=O)N[C@@H]1CN(C(=O)[C@H](C)O)C[C@@H]1F.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3R,4S)-4-fluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is YMTMQJPHXMJIDD-DOPJRALCSA-N. The full InChI is InChI=1S/C25H27F2N5O4/c1-12-20(24(34)31-18-9-32(8-17(18)27)25(35)13(2)33)22-23(30-12)21(28-11-29-22)16-7-15(26)5-6-19(16)36-10-14-3-4-14/h5-7,11,13-14,17-18,30,33H,3-4,8-10H2,1-2H3,(H,31,34)/t13-,17-,18+/m0/s1.
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3R,4S)-4-fluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3R,4S)-4-fluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 499.52 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3R,4S)-4-fluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67957000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).