N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-fluorocyclobutane-1-carboxamide

C23H29FN4O2 — CID 163276738

IUPACN-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-fluorocyclobutane-1-carboxamide
SMILESCc1ncnc(C)c1-c1cc(NC(=O)C2CC(F)C2)ccc1OCCN1CCCC1
InChIInChI=1S/C23H29FN4O2/c1-15-22(16(2)26-14-25-15)20-13-19(27-23(29)17-11-18(24)12-17)5-6-21(20)30-10-9-28-7-3-4-8-28/h5-6,13-14,17-18H,3-4,7-12H2,1-2H3,(H,27,29)
InChIKeyYEXCDZNIGPNDAS-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.92
Rot. Bonds7

About N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-fluorocyclobutane-1-carboxamide

N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-fluorocyclobutane-1-carboxamide (PubChem CID 163276738) has the molecular formula C23H29FN4O2 and a molecular weight of 412.51 g/mol. Its IUPAC name is N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-fluorocyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-fluorocyclobutane-1-carboxamide
PubChem CID163276738
Molecular FormulaC23H29FN4O2
Molecular Weight412.51 g/mol
Exact Mass412.23
IUPAC NameN-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-fluorocyclobutane-1-carboxamide
SMILESCc1ncnc(C)c1-c1cc(NC(=O)C2CC(F)C2)ccc1OCCN1CCCC1
InChIInChI=1S/C23H29FN4O2/c1-15-22(16(2)26-14-25-15)20-13-19(27-23(29)17-11-18(24)12-17)5-6-21(20)30-10-9-28-7-3-4-8-28/h5-6,13-14,17-18H,3-4,7-12H2,1-2H3,(H,27,29)
InChIKeyYEXCDZNIGPNDAS-UHFFFAOYSA-N
XLogP3.92
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-fluorocyclobutane-1-carboxamide?
The IUPAC name of N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-fluorocyclobutane-1-carboxamide (CID 163276738) is N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-fluorocyclobutane-1-carboxamide.
What is the SMILES notation for N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-fluorocyclobutane-1-carboxamide?
The canonical SMILES for N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-fluorocyclobutane-1-carboxamide is Cc1ncnc(C)c1-c1cc(NC(=O)C2CC(F)C2)ccc1OCCN1CCCC1.
What is the InChIKey of N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-fluorocyclobutane-1-carboxamide?
The InChIKey is YEXCDZNIGPNDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O2/c1-15-22(16(2)26-14-25-15)20-13-19(27-23(29)17-11-18(24)12-17)5-6-21(20)30-10-9-28-7-3-4-8-28/h5-6,13-14,17-18H,3-4,7-12H2,1-2H3,(H,27,29).
What are the key properties of N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-fluorocyclobutane-1-carboxamide?
N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-fluorocyclobutane-1-carboxamide has a molecular weight of 412.51 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-fluorocyclobutane-1-carboxamide is sourced from PubChem (CID 163276738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).