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

C28H34FN5O4 — CID 67956627

IUPAC4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(1R,2R,4S)-4-[[(2S)-2-hydroxypropanoyl]amino]-2-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCc1[nH]c2c(-c3cc(F)ccc3OCC3CC3)ncnc2c1C(=O)N[C@@H]1CC[C@H](NC(=O)[C@H](C)O)C[C@H]1C
InChIInChI=1S/C28H34FN5O4/c1-14-10-19(33-27(36)16(3)35)7-8-21(14)34-28(37)23-15(2)32-26-24(30-13-31-25(23)26)20-11-18(29)6-9-22(20)38-12-17-4-5-17/h6,9,11,13-14,16-17,19,21,32,35H,4-5,7-8,10,12H2,1-3H3,(H,33,36)(H,34,37)/t14-,16+,19+,21-/m1/s1
InChIKeyYBYNGUQKHXNYHV-KICYWODKSA-N
MW523.61 g/mol
LogP3.65
Rot. Bonds8

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

4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(1R,2R,4S)-4-[[(2S)-2-hydroxypropanoyl]amino]-2-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67956627) has the molecular formula C28H34FN5O4 and a molecular weight of 523.61 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(1R,2R,4S)-4-[[(2S)-2-hydroxypropanoyl]amino]-2-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(1R,2R,4S)-4-[[(2S)-2-hydroxypropanoyl]amino]-2-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID67956627
Molecular FormulaC28H34FN5O4
Molecular Weight523.61 g/mol
Exact Mass523.26
IUPAC Name4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(1R,2R,4S)-4-[[(2S)-2-hydroxypropanoyl]amino]-2-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCc1[nH]c2c(-c3cc(F)ccc3OCC3CC3)ncnc2c1C(=O)N[C@@H]1CC[C@H](NC(=O)[C@H](C)O)C[C@H]1C
InChIInChI=1S/C28H34FN5O4/c1-14-10-19(33-27(36)16(3)35)7-8-21(14)34-28(37)23-15(2)32-26-24(30-13-31-25(23)26)20-11-18(29)6-9-22(20)38-12-17-4-5-17/h6,9,11,13-14,16-17,19,21,32,35H,4-5,7-8,10,12H2,1-3H3,(H,33,36)(H,34,37)/t14-,16+,19+,21-/m1/s1
InChIKeyYBYNGUQKHXNYHV-KICYWODKSA-N
XLogP3.65
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(1R,2R,4S)-4-[[(2S)-2-hydroxypropanoyl]amino]-2-methylcyclohexyl]-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-[(1R,2R,4S)-4-[[(2S)-2-hydroxypropanoyl]amino]-2-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(1R,2R,4S)-4-[[(2S)-2-hydroxypropanoyl]amino]-2-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67956627) is 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(1R,2R,4S)-4-[[(2S)-2-hydroxypropanoyl]amino]-2-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(1R,2R,4S)-4-[[(2S)-2-hydroxypropanoyl]amino]-2-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(1R,2R,4S)-4-[[(2S)-2-hydroxypropanoyl]amino]-2-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is Cc1[nH]c2c(-c3cc(F)ccc3OCC3CC3)ncnc2c1C(=O)N[C@@H]1CC[C@H](NC(=O)[C@H](C)O)C[C@H]1C.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(1R,2R,4S)-4-[[(2S)-2-hydroxypropanoyl]amino]-2-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is YBYNGUQKHXNYHV-KICYWODKSA-N. The full InChI is InChI=1S/C28H34FN5O4/c1-14-10-19(33-27(36)16(3)35)7-8-21(14)34-28(37)23-15(2)32-26-24(30-13-31-25(23)26)20-11-18(29)6-9-22(20)38-12-17-4-5-17/h6,9,11,13-14,16-17,19,21,32,35H,4-5,7-8,10,12H2,1-3H3,(H,33,36)(H,34,37)/t14-,16+,19+,21-/m1/s1.
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(1R,2R,4S)-4-[[(2S)-2-hydroxypropanoyl]amino]-2-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(1R,2R,4S)-4-[[(2S)-2-hydroxypropanoyl]amino]-2-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 523.61 g/mol, XLogP of 3.65, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(1R,2R,4S)-4-[[(2S)-2-hydroxypropanoyl]amino]-2-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67956627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).