2-N-[4-(5-amino-3-morpholin-4-ylpentyl)-2-methoxyphenyl]-4-N-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C25H35N7O2 — CID 166863244

IUPAC2-N-[4-(5-amino-3-morpholin-4-ylpentyl)-2-methoxyphenyl]-4-N-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESC=CCNc1nc(Nc2ccc(CCC(CCN)N3CCOCC3)cc2OC)nc2[nH]ccc12
InChIInChI=1S/C25H35N7O2/c1-3-11-27-23-20-9-12-28-24(20)31-25(30-23)29-21-7-5-18(17-22(21)33-2)4-6-19(8-10-26)32-13-15-34-16-14-32/h3,5,7,9,12,17,19H,1,4,6,8,10-11,13-16,26H2,2H3,(H3,27,28,29,30,31)
InChIKeyHKNYJGHLYIBPOF-UHFFFAOYSA-N
MW465.60 g/mol
LogP3.29
Rot. Bonds12

About 2-N-[4-(5-amino-3-morpholin-4-ylpentyl)-2-methoxyphenyl]-4-N-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-[4-(5-amino-3-morpholin-4-ylpentyl)-2-methoxyphenyl]-4-N-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 166863244) has the molecular formula C25H35N7O2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 2-N-[4-(5-amino-3-morpholin-4-ylpentyl)-2-methoxyphenyl]-4-N-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(5-amino-3-morpholin-4-ylpentyl)-2-methoxyphenyl]-4-N-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID166863244
Molecular FormulaC25H35N7O2
Molecular Weight465.60 g/mol
Exact Mass465.29
IUPAC Name2-N-[4-(5-amino-3-morpholin-4-ylpentyl)-2-methoxyphenyl]-4-N-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESC=CCNc1nc(Nc2ccc(CCC(CCN)N3CCOCC3)cc2OC)nc2[nH]ccc12
InChIInChI=1S/C25H35N7O2/c1-3-11-27-23-20-9-12-28-24(20)31-25(30-23)29-21-7-5-18(17-22(21)33-2)4-6-19(8-10-26)32-13-15-34-16-14-32/h3,5,7,9,12,17,19H,1,4,6,8,10-11,13-16,26H2,2H3,(H3,27,28,29,30,31)
InChIKeyHKNYJGHLYIBPOF-UHFFFAOYSA-N
XLogP3.29
TPSA113.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-N-[2-methoxy-4-[(1S)-2,2,2-trifluoro-1-morpholin-4-ylethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 170196949
[3-methoxy-4-[[4-(2-methoxybutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 145138834
4-N-(cyclopentylmethyl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 154648982
4-N-ethyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 175846558
4-N-[(2R)-butan-2-yl]-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 154648842
4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 155524460
4-ethoxy-N-[2-methoxy-4-(1,1,3-trifluoro-2-morpholin-4-ylpropan-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 175430226
4-N-ethyl-6-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
CID 166865553
2,4-difluoro-6-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
CID 25218616
4-N-cyclopentyl-2-N-[4-(1-cyclopropyl-1,4-azaphosphinan-4-yl)-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 166863265
1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 118713007
2-N-(2-methoxy-4-methylsulfonylphenyl)-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 154648808

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(5-amino-3-morpholin-4-ylpentyl)-2-methoxyphenyl]-4-N-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(5-amino-3-morpholin-4-ylpentyl)-2-methoxyphenyl]-4-N-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 166863244) is 2-N-[4-(5-amino-3-morpholin-4-ylpentyl)-2-methoxyphenyl]-4-N-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(5-amino-3-morpholin-4-ylpentyl)-2-methoxyphenyl]-4-N-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(5-amino-3-morpholin-4-ylpentyl)-2-methoxyphenyl]-4-N-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is C=CCNc1nc(Nc2ccc(CCC(CCN)N3CCOCC3)cc2OC)nc2[nH]ccc12.
What is the InChIKey of 2-N-[4-(5-amino-3-morpholin-4-ylpentyl)-2-methoxyphenyl]-4-N-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is HKNYJGHLYIBPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O2/c1-3-11-27-23-20-9-12-28-24(20)31-25(30-23)29-21-7-5-18(17-22(21)33-2)4-6-19(8-10-26)32-13-15-34-16-14-32/h3,5,7,9,12,17,19H,1,4,6,8,10-11,13-16,26H2,2H3,(H3,27,28,29,30,31).
What are the key properties of 2-N-[4-(5-amino-3-morpholin-4-ylpentyl)-2-methoxyphenyl]-4-N-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
2-N-[4-(5-amino-3-morpholin-4-ylpentyl)-2-methoxyphenyl]-4-N-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 465.60 g/mol, XLogP of 3.29, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(5-amino-3-morpholin-4-ylpentyl)-2-methoxyphenyl]-4-N-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 166863244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).