1-[2-[3-[[2-amino-5-[1-(4-aminocyclohexyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol

C26H29N5O2 — CID 170445275

IUPAC1-[2-[3-[[2-amino-5-[1-(4-aminocyclohexyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol
SMILESNc1ncc(-c2cnn(C3CCC(N)CC3)c2)cc1OCc1cccc(C#CC2(O)CC2)c1
InChIInChI=1S/C26H29N5O2/c27-22-4-6-23(7-5-22)31-16-21(15-30-31)20-13-24(25(28)29-14-20)33-17-19-3-1-2-18(12-19)8-9-26(32)10-11-26/h1-3,12-16,22-23,32H,4-7,10-11,17,27H2,(H2,28,29)
InChIKeyVUGVHGJTLGKOMH-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.43
Rot. Bonds5

About 1-[2-[3-[[2-amino-5-[1-(4-aminocyclohexyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol

1-[2-[3-[[2-amino-5-[1-(4-aminocyclohexyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol (PubChem CID 170445275) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 1-[2-[3-[[2-amino-5-[1-(4-aminocyclohexyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol.

Molecular Properties

Compound Name1-[2-[3-[[2-amino-5-[1-(4-aminocyclohexyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol
PubChem CID170445275
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name1-[2-[3-[[2-amino-5-[1-(4-aminocyclohexyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol
SMILESNc1ncc(-c2cnn(C3CCC(N)CC3)c2)cc1OCc1cccc(C#CC2(O)CC2)c1
InChIInChI=1S/C26H29N5O2/c27-22-4-6-23(7-5-22)31-16-21(15-30-31)20-13-24(25(28)29-14-20)33-17-19-3-1-2-18(12-19)8-9-26(32)10-11-26/h1-3,12-16,22-23,32H,4-7,10-11,17,27H2,(H2,28,29)
InChIKeyVUGVHGJTLGKOMH-UHFFFAOYSA-N
XLogP3.43
TPSA112.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-[3-[[2-amino-5-[2-(4-aminocyclohexyl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol
CID 166900648
4-[3-[[2-amino-5-[1-(oxan-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
CID 158631444
4-[3-[[2-amino-5-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
CID 170445248
4-[3-[[2-amino-5-(1-piperidin-3-ylpyrazol-4-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
CID 170445249
4-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-cyclopentylbut-3-yn-2-ol
CID 170445197
1-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-dideuteriomethyl]phenyl]-3-ethylpent-1-yn-3-ol
CID 170533280
4-[3-[[2-amino-5-[1-(3,4,5-trimethylpiperazin-1-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
CID 170445235
3-[(2-methoxyphenyl)methoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
CID 162656396
2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-hydroxycyclopentan-1-one
CID 158487752
3-[(3-fluorophenoxy)methoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;hydrochloride
CID 118625534
4-[3-[[2-amino-5-(2-cyclohexyl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
CID 159453535
4-[3-[[2-amino-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
CID 176896896

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[[2-amino-5-[1-(4-aminocyclohexyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol?
The IUPAC name of 1-[2-[3-[[2-amino-5-[1-(4-aminocyclohexyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol (CID 170445275) is 1-[2-[3-[[2-amino-5-[1-(4-aminocyclohexyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol.
What is the SMILES notation for 1-[2-[3-[[2-amino-5-[1-(4-aminocyclohexyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol?
The canonical SMILES for 1-[2-[3-[[2-amino-5-[1-(4-aminocyclohexyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol is Nc1ncc(-c2cnn(C3CCC(N)CC3)c2)cc1OCc1cccc(C#CC2(O)CC2)c1.
What is the InChIKey of 1-[2-[3-[[2-amino-5-[1-(4-aminocyclohexyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol?
The InChIKey is VUGVHGJTLGKOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2/c27-22-4-6-23(7-5-22)31-16-21(15-30-31)20-13-24(25(28)29-14-20)33-17-19-3-1-2-18(12-19)8-9-26(32)10-11-26/h1-3,12-16,22-23,32H,4-7,10-11,17,27H2,(H2,28,29).
What are the key properties of 1-[2-[3-[[2-amino-5-[1-(4-aminocyclohexyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol?
1-[2-[3-[[2-amino-5-[1-(4-aminocyclohexyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol has a molecular weight of 443.55 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[[2-amino-5-[1-(4-aminocyclohexyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol is sourced from PubChem (CID 170445275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).