(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butan-1-ol

C20H21N5OS — CID 58169429

IUPAC(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butan-1-ol
SMILESC#Cc1cnc(-c2ccc([C@H](O)CCC)s2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C20H21N5OS/c1-3-5-15(26)16-8-9-17(27-16)20-21-11-12(4-2)19(23-20)22-18-10-14(24-25-18)13-6-7-13/h2,8-11,13,15,26H,3,5-7H2,1H3,(H2,21,22,23,24,25)/t15-/m1/s1
InChIKeyNGZYJTUGYJYMMY-OAHLLOKOSA-N
MW379.49 g/mol
LogP4.36
Rot. Bonds7

About (1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butan-1-ol

(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butan-1-ol (PubChem CID 58169429) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is (1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butan-1-ol.

Molecular Properties

Compound Name(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butan-1-ol
PubChem CID58169429
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butan-1-ol
SMILESC#Cc1cnc(-c2ccc([C@H](O)CCC)s2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C20H21N5OS/c1-3-5-15(26)16-8-9-17(27-16)20-21-11-12(4-2)19(23-20)22-18-10-14(24-25-18)13-6-7-13/h2,8-11,13,15,26H,3,5-7H2,1H3,(H2,21,22,23,24,25)/t15-/m1/s1
InChIKeyNGZYJTUGYJYMMY-OAHLLOKOSA-N
XLogP4.36
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butan-1-ol?
The IUPAC name of (1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butan-1-ol (CID 58169429) is (1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butan-1-ol.
What is the SMILES notation for (1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butan-1-ol?
The canonical SMILES for (1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butan-1-ol is C#Cc1cnc(-c2ccc([C@H](O)CCC)s2)nc1Nc1cc(C2CC2)[nH]n1.
What is the InChIKey of (1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butan-1-ol?
The InChIKey is NGZYJTUGYJYMMY-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-3-5-15(26)16-8-9-17(27-16)20-21-11-12(4-2)19(23-20)22-18-10-14(24-25-18)13-6-7-13/h2,8-11,13,15,26H,3,5-7H2,1H3,(H2,21,22,23,24,25)/t15-/m1/s1.
What are the key properties of (1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butan-1-ol?
(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butan-1-ol has a molecular weight of 379.49 g/mol, XLogP of 4.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butan-1-ol is sourced from PubChem (CID 58169429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).