N-(cyclobutylmethyl)-6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C27H31N5O — CID 11575833

IUPACN-(cyclobutylmethyl)-6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(C)CCOc1ccc(-c2[nH]c3ncnc(NCC4CCC4)c3c2-c2ccccc2)cc1
InChIInChI=1S/C27H31N5O/c1-32(2)15-16-33-22-13-11-21(12-14-22)25-23(20-9-4-3-5-10-20)24-26(28-17-19-7-6-8-19)29-18-30-27(24)31-25/h3-5,9-14,18-19H,6-8,15-17H2,1-2H3,(H2,28,29,30,31)
InChIKeyTUIOEWBUUXFZTC-UHFFFAOYSA-N
MW441.58 g/mol
LogP5.44
Rot. Bonds9

About N-(cyclobutylmethyl)-6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-(cyclobutylmethyl)-6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 11575833) has the molecular formula C27H31N5O and a molecular weight of 441.58 g/mol. Its IUPAC name is N-(cyclobutylmethyl)-6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(cyclobutylmethyl)-6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID11575833
Molecular FormulaC27H31N5O
Molecular Weight441.58 g/mol
Exact Mass441.25
IUPAC NameN-(cyclobutylmethyl)-6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(C)CCOc1ccc(-c2[nH]c3ncnc(NCC4CCC4)c3c2-c2ccccc2)cc1
InChIInChI=1S/C27H31N5O/c1-32(2)15-16-33-22-13-11-21(12-14-22)25-23(20-9-4-3-5-10-20)24-26(28-17-19-7-6-8-19)29-18-30-27(24)31-25/h3-5,9-14,18-19H,6-8,15-17H2,1-2H3,(H2,28,29,30,31)
InChIKeyTUIOEWBUUXFZTC-UHFFFAOYSA-N
XLogP5.44
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[4-[4-(oxolan-2-ylmethylamino)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethyl]pyrrolidin-2-one
CID 11526153
1-[(5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol
CID 11302358
ethyl 3-[(3-ethoxy-3-oxopropyl)-[4-[4-(oxolan-2-ylmethylamino)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]sulfonylamino]propanoate
CID 11686071
2-[4-[2-(dimethylamino)ethoxy]phenyl]-3-phenyl-N-(pyrrolidin-3-ylmethyl)furo[2,3-b]pyridin-4-amine
CID 58608144
N-(cyclohexylmethyl)-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methylcyclohexanamine
CID 70207356
5-(4-phenoxyphenyl)-4-N-(pyrrolidin-3-ylmethyl)pyrimidine-4,6-diamine
CID 71092961
7-[4-[2-(dimethylamino)ethoxy]phenyl]-N-(piperidin-3-ylmethyl)pyrido[3,4-b]pyrazin-5-amine
CID 71113438
2-[4-[2-(dimethylamino)ethoxy]phenyl]-N-[(2-methoxycyclobutyl)methyl]-3-phenylfuro[2,3-b]pyridin-4-amine
CID 58608155
2-[4-[2-(dimethylamino)ethoxy]phenyl]-N-(1,3-dithiolan-2-ylmethyl)-3-phenylfuro[2,3-b]pyridin-4-amine
CID 11540458
N,N-dimethyl-8-(4-phenylphenoxy)octan-1-amine
CID 21281384
4-N-[4-[2-(dimethylamino)ethoxy]phenyl]cyclohexane-1,4-diamine
CID 79731299
N-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-6-[4-(2-piperidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine
CID 58603273

Frequently Asked Questions

What is the IUPAC name of N-(cyclobutylmethyl)-6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(cyclobutylmethyl)-6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 11575833) is N-(cyclobutylmethyl)-6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(cyclobutylmethyl)-6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(cyclobutylmethyl)-6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(C)CCOc1ccc(-c2[nH]c3ncnc(NCC4CCC4)c3c2-c2ccccc2)cc1.
What is the InChIKey of N-(cyclobutylmethyl)-6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is TUIOEWBUUXFZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O/c1-32(2)15-16-33-22-13-11-21(12-14-22)25-23(20-9-4-3-5-10-20)24-26(28-17-19-7-6-8-19)29-18-30-27(24)31-25/h3-5,9-14,18-19H,6-8,15-17H2,1-2H3,(H2,28,29,30,31).
What are the key properties of N-(cyclobutylmethyl)-6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-(cyclobutylmethyl)-6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 441.58 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclobutylmethyl)-6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 11575833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).