trans-(1S,3S)-3-[[3-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol

C18H19N9O — CID 90390294

IUPACtrans-(1S,3S)-3-[[3-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
SMILESCn1cc(-c2ccc(-n3nnc4cnc(N[C@H]5CC[C@H](O)C5)nc43)nc2)cn1
InChIInChI=1S/C18H19N9O/c1-26-10-12(8-21-26)11-2-5-16(19-7-11)27-17-15(24-25-27)9-20-18(23-17)22-13-3-4-14(28)6-13/h2,5,7-10,13-14,28H,3-4,6H2,1H3,(H,20,22,23)/t13-,14-/m0/s1
InChIKeyUCNCMPDQGDCWCI-KBPBESRZSA-N
MW377.41 g/mol
LogP1.33
Rot. Bonds4

About trans-(1S,3S)-3-[[3-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol

trans-(1S,3S)-3-[[3-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol (PubChem CID 90390294) has the molecular formula C18H19N9O and a molecular weight of 377.41 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[3-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[3-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
PubChem CID90390294
Molecular FormulaC18H19N9O
Molecular Weight377.41 g/mol
Exact Mass377.17
IUPAC Nametrans-(1S,3S)-3-[[3-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
SMILESCn1cc(-c2ccc(-n3nnc4cnc(N[C@H]5CC[C@H](O)C5)nc43)nc2)cn1
InChIInChI=1S/C18H19N9O/c1-26-10-12(8-21-26)11-2-5-16(19-7-11)27-17-15(24-25-27)9-20-18(23-17)22-13-3-4-14(28)6-13/h2,5,7-10,13-14,28H,3-4,6H2,1H3,(H,20,22,23)/t13-,14-/m0/s1
InChIKeyUCNCMPDQGDCWCI-KBPBESRZSA-N
XLogP1.33
TPSA119.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[3-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?
The IUPAC name of trans-(1S,3S)-3-[[3-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol (CID 90390294) is trans-(1S,3S)-3-[[3-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol.
What is the SMILES notation for trans-(1S,3S)-3-[[3-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?
The canonical SMILES for trans-(1S,3S)-3-[[3-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol is Cn1cc(-c2ccc(-n3nnc4cnc(N[C@H]5CC[C@H](O)C5)nc43)nc2)cn1.
What is the InChIKey of trans-(1S,3S)-3-[[3-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?
The InChIKey is UCNCMPDQGDCWCI-KBPBESRZSA-N. The full InChI is InChI=1S/C18H19N9O/c1-26-10-12(8-21-26)11-2-5-16(19-7-11)27-17-15(24-25-27)9-20-18(23-17)22-13-3-4-14(28)6-13/h2,5,7-10,13-14,28H,3-4,6H2,1H3,(H,20,22,23)/t13-,14-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[3-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?
trans-(1S,3S)-3-[[3-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol has a molecular weight of 377.41 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[3-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol is sourced from PubChem (CID 90390294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).