6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(3-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C27H32N6 — CID 10297042

IUPAC6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(3-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCN1CCN(Cc2ccc(-c3cc4c(NCc5cccc(C)c5)ncnc4[nH]3)cc2)CC1
InChIInChI=1S/C27H32N6/c1-3-32-11-13-33(14-12-32)18-21-7-9-23(10-8-21)25-16-24-26(29-19-30-27(24)31-25)28-17-22-6-4-5-20(2)15-22/h4-10,15-16,19H,3,11-14,17-18H2,1-2H3,(H2,28,29,30,31)
InChIKeyBFQAHALNGLGKPA-UHFFFAOYSA-N
MW440.60 g/mol
LogP4.68
Rot. Bonds7

About 6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(3-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(3-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 10297042) has the molecular formula C27H32N6 and a molecular weight of 440.60 g/mol. Its IUPAC name is 6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(3-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(3-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID10297042
Molecular FormulaC27H32N6
Molecular Weight440.60 g/mol
Exact Mass440.27
IUPAC Name6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(3-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCN1CCN(Cc2ccc(-c3cc4c(NCc5cccc(C)c5)ncnc4[nH]3)cc2)CC1
InChIInChI=1S/C27H32N6/c1-3-32-11-13-33(14-12-32)18-21-7-9-23(10-8-21)25-16-24-26(29-19-30-27(24)31-25)28-17-22-6-4-5-20(2)15-22/h4-10,15-16,19H,3,11-14,17-18H2,1-2H3,(H2,28,29,30,31)
InChIKeyBFQAHALNGLGKPA-UHFFFAOYSA-N
XLogP4.68
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.60
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Toreforant
CID 23650961
6-(4-((4-Ethyl-1-piperazinyl)methyl)phenyl)-N-((1R)-1-phenylethyl)-7H-pyrrolo(2,3-d)pyrimidin-4-amine
CID 10297043
(alphaS)-7-Fluoro-alpha-methyl-N-9H-purin-6-yl-2-(2-pyridinyl)-3-quinolinemethanamine
CID 68947304
Rolodine
CID 5359646
Tuspetinib
CID 135390910
5-(1H-pyrrolo(2,3-b)pyridin-3-ylmethyl)-N-((4-(trifluoromethyl)phenyl)methyl)pyridin-2-amine
CID 11545419
3-[[4-(4-iodophenyl)-1-piperazinyl]methyl]-1H-Pyrrolo[2,3-b]pyridine
CID 6603897
4-(7-((Dimethylamino)methyl)-2-(4-fluorophenyl)imidazo(1,2-a)pyridin-3-yl)pyrimidin-2-amine
CID 10133248
3-(4-(Piperidin-1-ylmethyl)phenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile
CID 44545757
N2-methyl-N4-(pyrimidin-2-ylmethyl)-5-(quinolin-6-yl)-7H-pyrrolo(2,3-d)pyrimidine-2,4-diamine
CID 133082038
5-(2-azanylpyridin-4-yl)-~{N}-[[2,6-bis(fluoranyl)phenyl]methyl]-2-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
CID 135283800
2-Methyl-3-{[4-(Pyridin-2-Yl)piperazin-1-Yl]methyl}-1h-Indole
CID 2813100

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(3-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(3-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 10297042) is 6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(3-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(3-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(3-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CCN1CCN(Cc2ccc(-c3cc4c(NCc5cccc(C)c5)ncnc4[nH]3)cc2)CC1.
What is the InChIKey of 6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(3-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is BFQAHALNGLGKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6/c1-3-32-11-13-33(14-12-32)18-21-7-9-23(10-8-21)25-16-24-26(29-19-30-27(24)31-25)28-17-22-6-4-5-20(2)15-22/h4-10,15-16,19H,3,11-14,17-18H2,1-2H3,(H2,28,29,30,31).
What are the key properties of 6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(3-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(3-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 440.60 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(3-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 10297042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).