4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-(pyrrolidin-1-ylmethyl)phenyl]oxane-4-carboxamide

C27H31N5O2 — CID 67987783

IUPAC4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-(pyrrolidin-1-ylmethyl)phenyl]oxane-4-carboxamide
SMILESNc1ncc(-c2ccc(C3(C(=O)Nc4cccc(CN5CCCC5)c4)CCOCC3)cc2)cn1
InChIInChI=1S/C27H31N5O2/c28-26-29-17-22(18-30-26)21-6-8-23(9-7-21)27(10-14-34-15-11-27)25(33)31-24-5-3-4-20(16-24)19-32-12-1-2-13-32/h3-9,16-18H,1-2,10-15,19H2,(H,31,33)(H2,28,29,30)
InChIKeyNLDGOZIALNMDHA-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.01
Rot. Bonds6

About 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-(pyrrolidin-1-ylmethyl)phenyl]oxane-4-carboxamide

4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-(pyrrolidin-1-ylmethyl)phenyl]oxane-4-carboxamide (PubChem CID 67987783) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-(pyrrolidin-1-ylmethyl)phenyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-(pyrrolidin-1-ylmethyl)phenyl]oxane-4-carboxamide
PubChem CID67987783
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-(pyrrolidin-1-ylmethyl)phenyl]oxane-4-carboxamide
SMILESNc1ncc(-c2ccc(C3(C(=O)Nc4cccc(CN5CCCC5)c4)CCOCC3)cc2)cn1
InChIInChI=1S/C27H31N5O2/c28-26-29-17-22(18-30-26)21-6-8-23(9-7-21)27(10-14-34-15-11-27)25(33)31-24-5-3-4-20(16-24)19-32-12-1-2-13-32/h3-9,16-18H,1-2,10-15,19H2,(H,31,33)(H2,28,29,30)
InChIKeyNLDGOZIALNMDHA-UHFFFAOYSA-N
XLogP4.01
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-phenylmethoxyphenyl)oxane-4-carboxamide
CID 57406405
4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-chloro-3-fluorophenyl)oxane-4-carboxamide
CID 57406582
1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-morpholin-4-ylphenyl)cyclobutane-1-carboxamide
CID 67987762
4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 67987772
N-(5-amino-2-pyridinyl)-4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carboxamide
CID 71135699
4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 57405879
1-[[3-[(4-phenyloxane-4-carbonyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 60560462
4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)oxane-4-carboxamide
CID 67987871
N-(5-amino-6-methyl-2-pyridinyl)-4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carboxamide
CID 67987785
4-[4-(2-methylpyrimidin-5-yl)phenyl]-N-(4-phenylmethoxyphenyl)oxane-4-carboxamide
CID 67987918
1-cyano-N-[3-(morpholin-4-ylmethyl)phenyl]cyclopentane-1-carboxamide
CID 51096615
2-[[3-[(4-phenyloxane-4-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240738

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-(pyrrolidin-1-ylmethyl)phenyl]oxane-4-carboxamide?
The IUPAC name of 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-(pyrrolidin-1-ylmethyl)phenyl]oxane-4-carboxamide (CID 67987783) is 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-(pyrrolidin-1-ylmethyl)phenyl]oxane-4-carboxamide.
What is the SMILES notation for 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-(pyrrolidin-1-ylmethyl)phenyl]oxane-4-carboxamide?
The canonical SMILES for 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-(pyrrolidin-1-ylmethyl)phenyl]oxane-4-carboxamide is Nc1ncc(-c2ccc(C3(C(=O)Nc4cccc(CN5CCCC5)c4)CCOCC3)cc2)cn1.
What is the InChIKey of 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-(pyrrolidin-1-ylmethyl)phenyl]oxane-4-carboxamide?
The InChIKey is NLDGOZIALNMDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c28-26-29-17-22(18-30-26)21-6-8-23(9-7-21)27(10-14-34-15-11-27)25(33)31-24-5-3-4-20(16-24)19-32-12-1-2-13-32/h3-9,16-18H,1-2,10-15,19H2,(H,31,33)(H2,28,29,30).
What are the key properties of 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-(pyrrolidin-1-ylmethyl)phenyl]oxane-4-carboxamide?
4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-(pyrrolidin-1-ylmethyl)phenyl]oxane-4-carboxamide has a molecular weight of 457.58 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-(pyrrolidin-1-ylmethyl)phenyl]oxane-4-carboxamide is sourced from PubChem (CID 67987783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).