2-[4-[3-[4-(cyclopenta[b]pyran-5-ylamino)-6-methoxyquinazolin-7-yl]oxy-2-hydroxypropyl]piperazin-1-yl]acetonitrile

C26H28N6O4 — CID 87555418

IUPAC2-[4-[3-[4-(cyclopenta[b]pyran-5-ylamino)-6-methoxyquinazolin-7-yl]oxy-2-hydroxypropyl]piperazin-1-yl]acetonitrile
SMILESCOc1cc2c(Nc3ccc4occcc3-4)ncnc2cc1OCC(O)CN1CCN(CC#N)CC1
InChIInChI=1S/C26H28N6O4/c1-34-24-13-20-22(28-17-29-26(20)30-21-4-5-23-19(21)3-2-12-35-23)14-25(24)36-16-18(33)15-32-10-8-31(7-6-27)9-11-32/h2-5,12-14,17-18,33H,7-11,15-16H2,1H3,(H,28,29,30)
InChIKeyAEYJWWIJFCGHDT-UHFFFAOYSA-N
MW488.55 g/mol
LogP2.96
Rot. Bonds9

About 2-[4-[3-[4-(cyclopenta[b]pyran-5-ylamino)-6-methoxyquinazolin-7-yl]oxy-2-hydroxypropyl]piperazin-1-yl]acetonitrile

2-[4-[3-[4-(cyclopenta[b]pyran-5-ylamino)-6-methoxyquinazolin-7-yl]oxy-2-hydroxypropyl]piperazin-1-yl]acetonitrile (PubChem CID 87555418) has the molecular formula C26H28N6O4 and a molecular weight of 488.55 g/mol. Its IUPAC name is 2-[4-[3-[4-(cyclopenta[b]pyran-5-ylamino)-6-methoxyquinazolin-7-yl]oxy-2-hydroxypropyl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[3-[4-(cyclopenta[b]pyran-5-ylamino)-6-methoxyquinazolin-7-yl]oxy-2-hydroxypropyl]piperazin-1-yl]acetonitrile
PubChem CID87555418
Molecular FormulaC26H28N6O4
Molecular Weight488.55 g/mol
Exact Mass488.22
IUPAC Name2-[4-[3-[4-(cyclopenta[b]pyran-5-ylamino)-6-methoxyquinazolin-7-yl]oxy-2-hydroxypropyl]piperazin-1-yl]acetonitrile
SMILESCOc1cc2c(Nc3ccc4occcc3-4)ncnc2cc1OCC(O)CN1CCN(CC#N)CC1
InChIInChI=1S/C26H28N6O4/c1-34-24-13-20-22(28-17-29-26(20)30-21-4-5-23-19(21)3-2-12-35-23)14-25(24)36-16-18(33)15-32-10-8-31(7-6-27)9-11-32/h2-5,12-14,17-18,33H,7-11,15-16H2,1H3,(H,28,29,30)
InChIKeyAEYJWWIJFCGHDT-UHFFFAOYSA-N
XLogP2.96
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1-benzofuran-4-ylamino)-6-methoxyquinazolin-7-yl]oxy-3-piperidin-1-ylpropan-2-ol
CID 10160964
N-cyclopenta[b]pyran-5-yl-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
CID 68738104
1-[4-[(3-chloro-1-benzofuran-7-yl)amino]-6-methoxyquinazolin-7-yl]oxy-3-morpholin-4-ylpropan-2-ol
CID 10116957
1-[4-(4-chloro-2-fluoroanilino)-6-methylquinazolin-7-yl]oxy-3-morpholin-4-ylpropan-2-ol
CID 58780766
6-methoxy-N-(2-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330171
4-[(6,7-dimethoxyquinazolin-4-yl)amino]naphthalen-1-ol
CID 23382229
1-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3-(1,3-thiazolidin-3-yl)propan-2-ol;N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(oxiran-2-ylmethoxy)quinazolin-4-amine;1,3-thiazolidine
CID 157215871
5-[(6,7-dimethoxyquinazolin-4-yl)amino]quinolin-8-ol
CID 15908166
6,7-dimethoxy-N-naphthalen-1-ylquinazolin-4-amine;hydrochloride
CID 18770834
2-[4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenoxy]benzonitrile
CID 175809881
1-(azepan-1-yl)-3-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxypropan-2-ol
CID 23022649
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 167060447

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(cyclopenta[b]pyran-5-ylamino)-6-methoxyquinazolin-7-yl]oxy-2-hydroxypropyl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[3-[4-(cyclopenta[b]pyran-5-ylamino)-6-methoxyquinazolin-7-yl]oxy-2-hydroxypropyl]piperazin-1-yl]acetonitrile (CID 87555418) is 2-[4-[3-[4-(cyclopenta[b]pyran-5-ylamino)-6-methoxyquinazolin-7-yl]oxy-2-hydroxypropyl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[3-[4-(cyclopenta[b]pyran-5-ylamino)-6-methoxyquinazolin-7-yl]oxy-2-hydroxypropyl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[3-[4-(cyclopenta[b]pyran-5-ylamino)-6-methoxyquinazolin-7-yl]oxy-2-hydroxypropyl]piperazin-1-yl]acetonitrile is COc1cc2c(Nc3ccc4occcc3-4)ncnc2cc1OCC(O)CN1CCN(CC#N)CC1.
What is the InChIKey of 2-[4-[3-[4-(cyclopenta[b]pyran-5-ylamino)-6-methoxyquinazolin-7-yl]oxy-2-hydroxypropyl]piperazin-1-yl]acetonitrile?
The InChIKey is AEYJWWIJFCGHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4/c1-34-24-13-20-22(28-17-29-26(20)30-21-4-5-23-19(21)3-2-12-35-23)14-25(24)36-16-18(33)15-32-10-8-31(7-6-27)9-11-32/h2-5,12-14,17-18,33H,7-11,15-16H2,1H3,(H,28,29,30).
What are the key properties of 2-[4-[3-[4-(cyclopenta[b]pyran-5-ylamino)-6-methoxyquinazolin-7-yl]oxy-2-hydroxypropyl]piperazin-1-yl]acetonitrile?
2-[4-[3-[4-(cyclopenta[b]pyran-5-ylamino)-6-methoxyquinazolin-7-yl]oxy-2-hydroxypropyl]piperazin-1-yl]acetonitrile has a molecular weight of 488.55 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(cyclopenta[b]pyran-5-ylamino)-6-methoxyquinazolin-7-yl]oxy-2-hydroxypropyl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 87555418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).