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

C29H35F2N5O3 — CID 67954966

IUPAC4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(1S,3R,4S)-3-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCCC(=O)N[C@H]1CC[C@H](NC(=O)c2c(C)[nH]c3c(-c4cc(C(F)F)ccc4OCC4CC4)ncnc23)C[C@H]1C
InChIInChI=1S/C29H35F2N5O3/c1-4-23(37)36-21-9-8-19(11-15(21)2)35-29(38)24-16(3)34-27-25(32-14-33-26(24)27)20-12-18(28(30)31)7-10-22(20)39-13-17-5-6-17/h7,10,12,14-15,17,19,21,28,34H,4-6,8-9,11,13H2,1-3H3,(H,35,38)(H,36,37)/t15-,19+,21+/m1/s1
InChIKeyYKEFZCLQTOBZLC-JJXUHFIVSA-N
MW539.63 g/mol
LogP5.47
Rot. Bonds9

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

4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(1S,3R,4S)-3-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67954966) has the molecular formula C29H35F2N5O3 and a molecular weight of 539.63 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(1S,3R,4S)-3-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(1S,3R,4S)-3-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID67954966
Molecular FormulaC29H35F2N5O3
Molecular Weight539.63 g/mol
Exact Mass539.27
IUPAC Name4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(1S,3R,4S)-3-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCCC(=O)N[C@H]1CC[C@H](NC(=O)c2c(C)[nH]c3c(-c4cc(C(F)F)ccc4OCC4CC4)ncnc23)C[C@H]1C
InChIInChI=1S/C29H35F2N5O3/c1-4-23(37)36-21-9-8-19(11-15(21)2)35-29(38)24-16(3)34-27-25(32-14-33-26(24)27)20-12-18(28(30)31)7-10-22(20)39-13-17-5-6-17/h7,10,12,14-15,17,19,21,28,34H,4-6,8-9,11,13H2,1-3H3,(H,35,38)(H,36,37)/t15-,19+,21+/m1/s1
InChIKeyYKEFZCLQTOBZLC-JJXUHFIVSA-N
XLogP5.47
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(1S,3R,4S)-3-methyl-4-(propanoylamino)cyclohexyl]-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-(difluoromethyl)phenyl]-6-methyl-N-[(1S,3R,4S)-3-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(1S,3R,4S)-3-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67954966) is 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(1S,3R,4S)-3-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(1S,3R,4S)-3-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(1S,3R,4S)-3-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is CCC(=O)N[C@H]1CC[C@H](NC(=O)c2c(C)[nH]c3c(-c4cc(C(F)F)ccc4OCC4CC4)ncnc23)C[C@H]1C.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(1S,3R,4S)-3-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is YKEFZCLQTOBZLC-JJXUHFIVSA-N. The full InChI is InChI=1S/C29H35F2N5O3/c1-4-23(37)36-21-9-8-19(11-15(21)2)35-29(38)24-16(3)34-27-25(32-14-33-26(24)27)20-12-18(28(30)31)7-10-22(20)39-13-17-5-6-17/h7,10,12,14-15,17,19,21,28,34H,4-6,8-9,11,13H2,1-3H3,(H,35,38)(H,36,37)/t15-,19+,21+/m1/s1.
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(1S,3R,4S)-3-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(1S,3R,4S)-3-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 539.63 g/mol, XLogP of 5.47, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(1S,3R,4S)-3-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67954966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).