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

C27H32FN5O6 — CID 67956827

IUPAC4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3S,4S)-3-hydroxy-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCOc1cc(-c2ncnc3c(C(=O)N[C@H]4CCN(C(=O)[C@H](C)O)C[C@@H]4O)c(C)[nH]c23)c(OCC2CC2)cc1F
InChIInChI=1S/C27H32FN5O6/c1-13-22(26(36)32-18-6-7-33(10-19(18)35)27(37)14(2)34)24-25(31-13)23(29-12-30-24)16-8-21(38-3)17(28)9-20(16)39-11-15-4-5-15/h8-9,12,14-15,18-19,31,34-35H,4-7,10-11H2,1-3H3,(H,32,36)/t14-,18-,19-/m0/s1
InChIKeyQZSCICRBXSUVKN-JVPBZIDWSA-N
MW541.58 g/mol
LogP1.94
Rot. Bonds8

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

4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3S,4S)-3-hydroxy-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67956827) has the molecular formula C27H32FN5O6 and a molecular weight of 541.58 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3S,4S)-3-hydroxy-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3S,4S)-3-hydroxy-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID67956827
Molecular FormulaC27H32FN5O6
Molecular Weight541.58 g/mol
Exact Mass541.23
IUPAC Name4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3S,4S)-3-hydroxy-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCOc1cc(-c2ncnc3c(C(=O)N[C@H]4CCN(C(=O)[C@H](C)O)C[C@@H]4O)c(C)[nH]c23)c(OCC2CC2)cc1F
InChIInChI=1S/C27H32FN5O6/c1-13-22(26(36)32-18-6-7-33(10-19(18)35)27(37)14(2)34)24-25(31-13)23(29-12-30-24)16-8-21(38-3)17(28)9-20(16)39-11-15-4-5-15/h8-9,12,14-15,18-19,31,34-35H,4-7,10-11H2,1-3H3,(H,32,36)/t14-,18-,19-/m0/s1
InChIKeyQZSCICRBXSUVKN-JVPBZIDWSA-N
XLogP1.94
TPSA149.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.58
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3S,4S)-3-hydroxy-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3S,4S)-3-hydroxy-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67956827) is 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3S,4S)-3-hydroxy-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3S,4S)-3-hydroxy-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3S,4S)-3-hydroxy-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is COc1cc(-c2ncnc3c(C(=O)N[C@H]4CCN(C(=O)[C@H](C)O)C[C@@H]4O)c(C)[nH]c23)c(OCC2CC2)cc1F.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3S,4S)-3-hydroxy-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is QZSCICRBXSUVKN-JVPBZIDWSA-N. The full InChI is InChI=1S/C27H32FN5O6/c1-13-22(26(36)32-18-6-7-33(10-19(18)35)27(37)14(2)34)24-25(31-13)23(29-12-30-24)16-8-21(38-3)17(28)9-20(16)39-11-15-4-5-15/h8-9,12,14-15,18-19,31,34-35H,4-7,10-11H2,1-3H3,(H,32,36)/t14-,18-,19-/m0/s1.
What are the key properties of 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3S,4S)-3-hydroxy-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3S,4S)-3-hydroxy-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 541.58 g/mol, XLogP of 1.94, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3S,4S)-3-hydroxy-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67956827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).