3-[[4-amino-6-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethylamino]pyrimidin-5-yl]methyl]phenol

C24H25N5O — CID 174765081

IUPAC3-[[4-amino-6-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethylamino]pyrimidin-5-yl]methyl]phenol
SMILESCc1cc(-c2ccccc2)c(C(C)Nc2ncnc(N)c2Cc2cccc(O)c2)[nH]1
InChIInChI=1S/C24H25N5O/c1-15-11-20(18-8-4-3-5-9-18)22(28-15)16(2)29-24-21(23(25)26-14-27-24)13-17-7-6-10-19(30)12-17/h3-12,14,16,28,30H,13H2,1-2H3,(H3,25,26,27,29)
InChIKeyKXVAKPTXYSKEOT-UHFFFAOYSA-N
MW399.50 g/mol
LogP4.83
Rot. Bonds6

About 3-[[4-amino-6-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethylamino]pyrimidin-5-yl]methyl]phenol

3-[[4-amino-6-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethylamino]pyrimidin-5-yl]methyl]phenol (PubChem CID 174765081) has the molecular formula C24H25N5O and a molecular weight of 399.50 g/mol. Its IUPAC name is 3-[[4-amino-6-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethylamino]pyrimidin-5-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[4-amino-6-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethylamino]pyrimidin-5-yl]methyl]phenol
PubChem CID174765081
Molecular FormulaC24H25N5O
Molecular Weight399.50 g/mol
Exact Mass399.21
IUPAC Name3-[[4-amino-6-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethylamino]pyrimidin-5-yl]methyl]phenol
SMILESCc1cc(-c2ccccc2)c(C(C)Nc2ncnc(N)c2Cc2cccc(O)c2)[nH]1
InChIInChI=1S/C24H25N5O/c1-15-11-20(18-8-4-3-5-9-18)22(28-15)16(2)29-24-21(23(25)26-14-27-24)13-17-7-6-10-19(30)12-17/h3-12,14,16,28,30H,13H2,1-2H3,(H3,25,26,27,29)
InChIKeyKXVAKPTXYSKEOT-UHFFFAOYSA-N
XLogP4.83
TPSA99.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[4-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]phenol
CID 175291794
5-(2-fluorophenyl)-N-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 174765450
2,2-dimethyl-3-[3-[4-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]propan-1-ol
CID 174765120
3-[[6-(3-aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenol
CID 135388755
N-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethyl]-5-[1-(2-morpholin-2-ylethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 174765459
4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide
CID 57401512
6-[3-(diethylaminomethyl)phenyl]-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 174469023
5-methyl-4-N-(1-phenylpropan-2-yl)pyrimidine-4,6-diamine
CID 80830817
(2S)-2-[1-[[5-[(3-hydroxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-2H-pyrrolo[2,3-d]pyrimidin-4-one
CID 90103384
3-[(3-phenyl-1H-pyrazol-5-yl)methyl]phenol
CID 91248894
3-[4-[benzyl(methyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol
CID 171513310
6-[4-(methylaminomethyl)phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 10155284

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-6-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethylamino]pyrimidin-5-yl]methyl]phenol?
The IUPAC name of 3-[[4-amino-6-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethylamino]pyrimidin-5-yl]methyl]phenol (CID 174765081) is 3-[[4-amino-6-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethylamino]pyrimidin-5-yl]methyl]phenol.
What is the SMILES notation for 3-[[4-amino-6-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethylamino]pyrimidin-5-yl]methyl]phenol?
The canonical SMILES for 3-[[4-amino-6-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethylamino]pyrimidin-5-yl]methyl]phenol is Cc1cc(-c2ccccc2)c(C(C)Nc2ncnc(N)c2Cc2cccc(O)c2)[nH]1.
What is the InChIKey of 3-[[4-amino-6-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethylamino]pyrimidin-5-yl]methyl]phenol?
The InChIKey is KXVAKPTXYSKEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O/c1-15-11-20(18-8-4-3-5-9-18)22(28-15)16(2)29-24-21(23(25)26-14-27-24)13-17-7-6-10-19(30)12-17/h3-12,14,16,28,30H,13H2,1-2H3,(H3,25,26,27,29).
What are the key properties of 3-[[4-amino-6-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethylamino]pyrimidin-5-yl]methyl]phenol?
3-[[4-amino-6-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethylamino]pyrimidin-5-yl]methyl]phenol has a molecular weight of 399.50 g/mol, XLogP of 4.83, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-6-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethylamino]pyrimidin-5-yl]methyl]phenol is sourced from PubChem (CID 174765081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).