6-[[(1-tert-butylpyrrolidin-3-yl)amino]methyl]-5-(4-phenoxyphenyl)pyrimidin-4-amine

C25H31N5O — CID 175084934

IUPAC6-[[(1-tert-butylpyrrolidin-3-yl)amino]methyl]-5-(4-phenoxyphenyl)pyrimidin-4-amine
SMILESCC(C)(C)N1CCC(NCc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C25H31N5O/c1-25(2,3)30-14-13-19(16-30)27-15-22-23(24(26)29-17-28-22)18-9-11-21(12-10-18)31-20-7-5-4-6-8-20/h4-12,17,19,27H,13-16H2,1-3H3,(H2,26,28,29)
InChIKeyGVKYPPJHGNHZNR-UHFFFAOYSA-N
MW417.56 g/mol
LogP4.48
Rot. Bonds6

About 6-[[(1-tert-butylpyrrolidin-3-yl)amino]methyl]-5-(4-phenoxyphenyl)pyrimidin-4-amine

6-[[(1-tert-butylpyrrolidin-3-yl)amino]methyl]-5-(4-phenoxyphenyl)pyrimidin-4-amine (PubChem CID 175084934) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is 6-[[(1-tert-butylpyrrolidin-3-yl)amino]methyl]-5-(4-phenoxyphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[[(1-tert-butylpyrrolidin-3-yl)amino]methyl]-5-(4-phenoxyphenyl)pyrimidin-4-amine
PubChem CID175084934
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC Name6-[[(1-tert-butylpyrrolidin-3-yl)amino]methyl]-5-(4-phenoxyphenyl)pyrimidin-4-amine
SMILESCC(C)(C)N1CCC(NCc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C25H31N5O/c1-25(2,3)30-14-13-19(16-30)27-15-22-23(24(26)29-17-28-22)18-9-11-21(12-10-18)31-20-7-5-4-6-8-20/h4-12,17,19,27H,13-16H2,1-3H3,(H2,26,28,29)
InChIKeyGVKYPPJHGNHZNR-UHFFFAOYSA-N
XLogP4.48
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-phenoxyphenyl)-6-[(pyrrolidin-3-ylamino)methyl]pyrimidin-4-amine
CID 175098255
5-(4-phenoxyphenyl)-6-[(piperidin-4-ylamino)methyl]pyrimidin-4-amine
CID 155797201
5-(4-phenoxyphenyl)-4-N-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine
CID 174725088
(E)-1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71092905
tert-butyl (3S,4R)-4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate
CID 126455519
5-(4-phenoxyphenyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
CID 71092816
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]but-2-en-1-one
CID 71093012
5-(4-phenoxyphenyl)-4-N-(pyrrolidin-3-ylmethyl)pyrimidine-4,6-diamine
CID 71092961
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 78006688
1-[(3S,4S)-4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71092952
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-hydroxypropan-1-one
CID 126625220
3-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]benzoic acid
CID 71092919

Frequently Asked Questions

What is the IUPAC name of 6-[[(1-tert-butylpyrrolidin-3-yl)amino]methyl]-5-(4-phenoxyphenyl)pyrimidin-4-amine?
The IUPAC name of 6-[[(1-tert-butylpyrrolidin-3-yl)amino]methyl]-5-(4-phenoxyphenyl)pyrimidin-4-amine (CID 175084934) is 6-[[(1-tert-butylpyrrolidin-3-yl)amino]methyl]-5-(4-phenoxyphenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-[[(1-tert-butylpyrrolidin-3-yl)amino]methyl]-5-(4-phenoxyphenyl)pyrimidin-4-amine?
The canonical SMILES for 6-[[(1-tert-butylpyrrolidin-3-yl)amino]methyl]-5-(4-phenoxyphenyl)pyrimidin-4-amine is CC(C)(C)N1CCC(NCc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1.
What is the InChIKey of 6-[[(1-tert-butylpyrrolidin-3-yl)amino]methyl]-5-(4-phenoxyphenyl)pyrimidin-4-amine?
The InChIKey is GVKYPPJHGNHZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O/c1-25(2,3)30-14-13-19(16-30)27-15-22-23(24(26)29-17-28-22)18-9-11-21(12-10-18)31-20-7-5-4-6-8-20/h4-12,17,19,27H,13-16H2,1-3H3,(H2,26,28,29).
What are the key properties of 6-[[(1-tert-butylpyrrolidin-3-yl)amino]methyl]-5-(4-phenoxyphenyl)pyrimidin-4-amine?
6-[[(1-tert-butylpyrrolidin-3-yl)amino]methyl]-5-(4-phenoxyphenyl)pyrimidin-4-amine has a molecular weight of 417.56 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1-tert-butylpyrrolidin-3-yl)amino]methyl]-5-(4-phenoxyphenyl)pyrimidin-4-amine is sourced from PubChem (CID 175084934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).