N-butyl-5-[4-[(4-propan-2-yl-1,4-diazepan-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;ethane

C27H42N6 — CID 144943977

IUPACN-butyl-5-[4-[(4-propan-2-yl-1,4-diazepan-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;ethane
SMILESCC.CCCCNc1ncc2c(-c3ccc(CN4CCCN(C(C)C)CC4)cc3)c[nH]c2n1
InChIInChI=1S/C25H36N6.C2H6/c1-4-5-11-26-25-28-17-23-22(16-27-24(23)29-25)21-9-7-20(8-10-21)18-30-12-6-13-31(15-14-30)19(2)3;1-2/h7-10,16-17,19H,4-6,11-15,18H2,1-3H3,(H2,26,27,28,29);1-2H3
InChIKeyKCDYIHPCYNQSGW-UHFFFAOYSA-N
MW450.68 g/mol
LogP5.78
Rot. Bonds8

About N-butyl-5-[4-[(4-propan-2-yl-1,4-diazepan-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;ethane

N-butyl-5-[4-[(4-propan-2-yl-1,4-diazepan-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;ethane (PubChem CID 144943977) has the molecular formula C27H42N6 and a molecular weight of 450.68 g/mol. Its IUPAC name is N-butyl-5-[4-[(4-propan-2-yl-1,4-diazepan-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;ethane.

Molecular Properties

Compound NameN-butyl-5-[4-[(4-propan-2-yl-1,4-diazepan-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;ethane
PubChem CID144943977
Molecular FormulaC27H42N6
Molecular Weight450.68 g/mol
Exact Mass450.35
IUPAC NameN-butyl-5-[4-[(4-propan-2-yl-1,4-diazepan-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;ethane
SMILESCC.CCCCNc1ncc2c(-c3ccc(CN4CCCN(C(C)C)CC4)cc3)c[nH]c2n1
InChIInChI=1S/C25H36N6.C2H6/c1-4-5-11-26-25-28-17-23-22(16-27-24(23)29-25)21-9-7-20(8-10-21)18-30-12-6-13-31(15-14-30)19(2)3;1-2/h7-10,16-17,19H,4-6,11-15,18H2,1-3H3,(H2,26,27,28,29);1-2H3
InChIKeyKCDYIHPCYNQSGW-UHFFFAOYSA-N
XLogP5.78
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.68
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-5-[4-[[4-[2-(difluoromethoxy)ethyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 137399566
4-[6-(butylamino)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
CID 166023851
4-[2-(2-cyclopropylethylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 166023766
4-[2-(butylamino)-5-[4-[(4-methylpiperazin-4-ium-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 144944146
4-N-butyl-6-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridine-2,4-diamine
CID 175904254
4-[2-(butylamino)-5-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 166023969
N-ethyl-5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]pyrimidin-2-amine
CID 56901818
5-[(4-aminocyclohexyl)methyl]-3-(butylamino)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
CID 134163777
4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol
CID 70648400
4-[2-(butylamino)-5-[4-[(1S)-1-piperazin-1-ylethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 166023856
7-cyclohexyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(6,6,6-trifluorohexyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 144943991
4-[5-[4-[[4-[2-(azetidin-3-yloxy)ethyl]piperazin-1-yl]methyl]phenyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 167542056

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-[4-[(4-propan-2-yl-1,4-diazepan-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;ethane?
The IUPAC name of N-butyl-5-[4-[(4-propan-2-yl-1,4-diazepan-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;ethane (CID 144943977) is N-butyl-5-[4-[(4-propan-2-yl-1,4-diazepan-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;ethane.
What is the SMILES notation for N-butyl-5-[4-[(4-propan-2-yl-1,4-diazepan-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;ethane?
The canonical SMILES for N-butyl-5-[4-[(4-propan-2-yl-1,4-diazepan-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;ethane is CC.CCCCNc1ncc2c(-c3ccc(CN4CCCN(C(C)C)CC4)cc3)c[nH]c2n1.
What is the InChIKey of N-butyl-5-[4-[(4-propan-2-yl-1,4-diazepan-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;ethane?
The InChIKey is KCDYIHPCYNQSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6.C2H6/c1-4-5-11-26-25-28-17-23-22(16-27-24(23)29-25)21-9-7-20(8-10-21)18-30-12-6-13-31(15-14-30)19(2)3;1-2/h7-10,16-17,19H,4-6,11-15,18H2,1-3H3,(H2,26,27,28,29);1-2H3.
What are the key properties of N-butyl-5-[4-[(4-propan-2-yl-1,4-diazepan-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;ethane?
N-butyl-5-[4-[(4-propan-2-yl-1,4-diazepan-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;ethane has a molecular weight of 450.68 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-[4-[(4-propan-2-yl-1,4-diazepan-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;ethane is sourced from PubChem (CID 144943977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).