4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,3R,4S)-3-fluoro-4-[(2-hydroxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C27H29F4N5O4 — CID 67956520

IUPAC4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,3R,4S)-3-fluoro-4-[(2-hydroxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCc1[nH]c2c(-c3cc(C(F)(F)F)ccc3OCC3CC3)ncnc2c1C(=O)N[C@@H]1CC[C@H](NC(=O)CO)[C@H](F)C1
InChIInChI=1S/C27H29F4N5O4/c1-13-22(26(39)35-16-5-6-19(18(28)9-16)36-21(38)10-37)24-25(34-13)23(32-12-33-24)17-8-15(27(29,30)31)4-7-20(17)40-11-14-2-3-14/h4,7-8,12,14,16,18-19,34,37H,2-3,5-6,9-11H2,1H3,(H,35,39)(H,36,38)/t16-,18-,19+/m1/s1
InChIKeyXKXVRTMDRNIXJN-QRQLOZEOSA-N
MW563.55 g/mol
LogP3.84
Rot. Bonds8

About 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,3R,4S)-3-fluoro-4-[(2-hydroxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,3R,4S)-3-fluoro-4-[(2-hydroxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67956520) has the molecular formula C27H29F4N5O4 and a molecular weight of 563.55 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,3R,4S)-3-fluoro-4-[(2-hydroxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,3R,4S)-3-fluoro-4-[(2-hydroxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID67956520
Molecular FormulaC27H29F4N5O4
Molecular Weight563.55 g/mol
Exact Mass563.22
IUPAC Name4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,3R,4S)-3-fluoro-4-[(2-hydroxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCc1[nH]c2c(-c3cc(C(F)(F)F)ccc3OCC3CC3)ncnc2c1C(=O)N[C@@H]1CC[C@H](NC(=O)CO)[C@H](F)C1
InChIInChI=1S/C27H29F4N5O4/c1-13-22(26(39)35-16-5-6-19(18(28)9-16)36-21(38)10-37)24-25(34-13)23(32-12-33-24)17-8-15(27(29,30)31)4-7-20(17)40-11-14-2-3-14/h4,7-8,12,14,16,18-19,34,37H,2-3,5-6,9-11H2,1H3,(H,35,39)(H,36,38)/t16-,18-,19+/m1/s1
InChIKeyXKXVRTMDRNIXJN-QRQLOZEOSA-N
XLogP3.84
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.55
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,3R,4S)-3-fluoro-4-[(2-hydroxyacetyl)amino]cyclohexyl]-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-(trifluoromethyl)phenyl]-N-[(1R,3R,4S)-3-fluoro-4-[(2-hydroxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,3R,4S)-3-fluoro-4-[(2-hydroxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67956520) is 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,3R,4S)-3-fluoro-4-[(2-hydroxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,3R,4S)-3-fluoro-4-[(2-hydroxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,3R,4S)-3-fluoro-4-[(2-hydroxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is Cc1[nH]c2c(-c3cc(C(F)(F)F)ccc3OCC3CC3)ncnc2c1C(=O)N[C@@H]1CC[C@H](NC(=O)CO)[C@H](F)C1.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,3R,4S)-3-fluoro-4-[(2-hydroxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is XKXVRTMDRNIXJN-QRQLOZEOSA-N. The full InChI is InChI=1S/C27H29F4N5O4/c1-13-22(26(39)35-16-5-6-19(18(28)9-16)36-21(38)10-37)24-25(34-13)23(32-12-33-24)17-8-15(27(29,30)31)4-7-20(17)40-11-14-2-3-14/h4,7-8,12,14,16,18-19,34,37H,2-3,5-6,9-11H2,1H3,(H,35,39)(H,36,38)/t16-,18-,19+/m1/s1.
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,3R,4S)-3-fluoro-4-[(2-hydroxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,3R,4S)-3-fluoro-4-[(2-hydroxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 563.55 g/mol, XLogP of 3.84, 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-(trifluoromethyl)phenyl]-N-[(1R,3R,4S)-3-fluoro-4-[(2-hydroxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67956520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).