2-[4-[(3R)-1-[2-(dimethylamino)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2-methylcyclopropyl)propanamide

C23H30FN5O2 — CID 86764594

IUPAC2-[4-[(3R)-1-[2-(dimethylamino)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2-methylcyclopropyl)propanamide
SMILESCC(C(=O)NC1CC1C)c1ccc(O[C@@H]2CCN(c3nc(N(C)C)ncc3F)C2)cc1
InChIInChI=1S/C23H30FN5O2/c1-14-11-20(14)26-22(30)15(2)16-5-7-17(8-6-16)31-18-9-10-29(13-18)21-19(24)12-25-23(27-21)28(3)4/h5-8,12,14-15,18,20H,9-11,13H2,1-4H3,(H,26,30)/t14?,15?,18-,20?/m1/s1
InChIKeyGXKYUGCEZDXWKO-IEMWXTKNSA-N
MW427.52 g/mol
LogP2.97
Rot. Bonds7

About 2-[4-[(3R)-1-[2-(dimethylamino)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2-methylcyclopropyl)propanamide

2-[4-[(3R)-1-[2-(dimethylamino)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2-methylcyclopropyl)propanamide (PubChem CID 86764594) has the molecular formula C23H30FN5O2 and a molecular weight of 427.52 g/mol. Its IUPAC name is 2-[4-[(3R)-1-[2-(dimethylamino)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2-methylcyclopropyl)propanamide.

Molecular Properties

Compound Name2-[4-[(3R)-1-[2-(dimethylamino)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2-methylcyclopropyl)propanamide
PubChem CID86764594
Molecular FormulaC23H30FN5O2
Molecular Weight427.52 g/mol
Exact Mass427.24
IUPAC Name2-[4-[(3R)-1-[2-(dimethylamino)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2-methylcyclopropyl)propanamide
SMILESCC(C(=O)NC1CC1C)c1ccc(O[C@@H]2CCN(c3nc(N(C)C)ncc3F)C2)cc1
InChIInChI=1S/C23H30FN5O2/c1-14-11-20(14)26-22(30)15(2)16-5-7-17(8-6-16)31-18-9-10-29(13-18)21-19(24)12-25-23(27-21)28(3)4/h5-8,12,14-15,18,20H,9-11,13H2,1-4H3,(H,26,30)/t14?,15?,18-,20?/m1/s1
InChIKeyGXKYUGCEZDXWKO-IEMWXTKNSA-N
XLogP2.97
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-1-[2-(dimethylamino)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2-methylcyclopropyl)propanamide?
The IUPAC name of 2-[4-[(3R)-1-[2-(dimethylamino)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2-methylcyclopropyl)propanamide (CID 86764594) is 2-[4-[(3R)-1-[2-(dimethylamino)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2-methylcyclopropyl)propanamide.
What is the SMILES notation for 2-[4-[(3R)-1-[2-(dimethylamino)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2-methylcyclopropyl)propanamide?
The canonical SMILES for 2-[4-[(3R)-1-[2-(dimethylamino)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2-methylcyclopropyl)propanamide is CC(C(=O)NC1CC1C)c1ccc(O[C@@H]2CCN(c3nc(N(C)C)ncc3F)C2)cc1.
What is the InChIKey of 2-[4-[(3R)-1-[2-(dimethylamino)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2-methylcyclopropyl)propanamide?
The InChIKey is GXKYUGCEZDXWKO-IEMWXTKNSA-N. The full InChI is InChI=1S/C23H30FN5O2/c1-14-11-20(14)26-22(30)15(2)16-5-7-17(8-6-16)31-18-9-10-29(13-18)21-19(24)12-25-23(27-21)28(3)4/h5-8,12,14-15,18,20H,9-11,13H2,1-4H3,(H,26,30)/t14?,15?,18-,20?/m1/s1.
What are the key properties of 2-[4-[(3R)-1-[2-(dimethylamino)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2-methylcyclopropyl)propanamide?
2-[4-[(3R)-1-[2-(dimethylamino)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2-methylcyclopropyl)propanamide has a molecular weight of 427.52 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-1-[2-(dimethylamino)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2-methylcyclopropyl)propanamide is sourced from PubChem (CID 86764594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).