acetic acid;5-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]pent-4-yn-1-ol

C18H20N6O3 — CID 157480992

IUPACacetic acid;5-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]pent-4-yn-1-ol
SMILESCC(=O)O.Nc1nccc(Nc2cc(C#CCCCO)c3[nH]ncc3c2)n1
InChIInChI=1S/C16H16N6O.C2H4O2/c17-16-18-6-5-14(21-16)20-13-8-11(4-2-1-3-7-23)15-12(9-13)10-19-22-15;1-2(3)4/h5-6,8-10,23H,1,3,7H2,(H,19,22)(H3,17,18,20,21);1H3,(H,3,4)
InChIKeyAOKJNPGOOPCZFC-UHFFFAOYSA-N
MW368.40 g/mol
LogP1.89
Rot. Bonds4

About acetic acid;5-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]pent-4-yn-1-ol

acetic acid;5-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]pent-4-yn-1-ol (PubChem CID 157480992) has the molecular formula C18H20N6O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is acetic acid;5-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]pent-4-yn-1-ol.

Molecular Properties

Compound Nameacetic acid;5-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]pent-4-yn-1-ol
PubChem CID157480992
Molecular FormulaC18H20N6O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC Nameacetic acid;5-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]pent-4-yn-1-ol
SMILESCC(=O)O.Nc1nccc(Nc2cc(C#CCCCO)c3[nH]ncc3c2)n1
InChIInChI=1S/C16H16N6O.C2H4O2/c17-16-18-6-5-14(21-16)20-13-8-11(4-2-1-3-7-23)15-12(9-13)10-19-22-15;1-2(3)4/h5-6,8-10,23H,1,3,7H2,(H,19,22)(H3,17,18,20,21);1H3,(H,3,4)
InChIKeyAOKJNPGOOPCZFC-UHFFFAOYSA-N
XLogP1.89
TPSA150.04 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 51.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;4-N-[7-(1H-indol-5-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine
CID 159835532
acetic acid;4-N-[7-(6-methoxynaphthalen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine
CID 157327076
acetic acid;N-[3-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]phenyl]methanesulfonamide
CID 158792994
4-N-(7-thiophen-3-yl-1H-indazol-5-yl)pyrimidine-2,4-diamine
CID 46224700
4-N-[7-(5-amino-1H-indol-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine
CID 89329526
4-N-[7-(1H-indol-6-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine
CID 59024147
4-N-[7-[1-(3-aminopropyl)indol-6-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine
CID 59024413
4-N-[7-[1-(2-aminoethyl)indol-5-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine
CID 59024207
5-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indole-3-carbaldehyde
CID 57493629
4-N-[4-amino-3-[3-(dimethylamino)prop-1-ynyl]-5-methanimidoylphenyl]pyrimidine-2,4-diamine
CID 143557614
acetic acid;4-N-[7-(4-methylphenyl)-1H-isoindol-5-yl]pyrimidine-2,4-diamine
CID 157240750
4-N-[7-[4-(oxan-2-yloxy)but-1-enyl]-1H-indazol-5-yl]pyrimidine-2,4-diamine
CID 66791160

Frequently Asked Questions

What is the IUPAC name of acetic acid;5-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]pent-4-yn-1-ol?
The IUPAC name of acetic acid;5-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]pent-4-yn-1-ol (CID 157480992) is acetic acid;5-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]pent-4-yn-1-ol.
What is the SMILES notation for acetic acid;5-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]pent-4-yn-1-ol?
The canonical SMILES for acetic acid;5-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]pent-4-yn-1-ol is CC(=O)O.Nc1nccc(Nc2cc(C#CCCCO)c3[nH]ncc3c2)n1.
What is the InChIKey of acetic acid;5-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]pent-4-yn-1-ol?
The InChIKey is AOKJNPGOOPCZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O.C2H4O2/c17-16-18-6-5-14(21-16)20-13-8-11(4-2-1-3-7-23)15-12(9-13)10-19-22-15;1-2(3)4/h5-6,8-10,23H,1,3,7H2,(H,19,22)(H3,17,18,20,21);1H3,(H,3,4).
What are the key properties of acetic acid;5-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]pent-4-yn-1-ol?
acetic acid;5-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]pent-4-yn-1-ol has a molecular weight of 368.40 g/mol, XLogP of 1.89, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]pent-4-yn-1-ol is sourced from PubChem (CID 157480992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).