[(2R)-2-ethynylpiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone

C19H20N6O — CID 145441238

IUPAC[(2R)-2-ethynylpiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone
SMILESC#C[C@H]1CCCCN1C(=O)c1cnc(NC2(c3cncnc3)CC2)nc1
InChIInChI=1S/C19H20N6O/c1-2-16-5-3-4-8-25(16)17(26)14-9-22-18(23-10-14)24-19(6-7-19)15-11-20-13-21-12-15/h1,9-13,16H,3-8H2,(H,22,23,24)/t16-/m0/s1
InChIKeyXHXGCPRDDDVDJQ-INIZCTEOSA-N
MW348.41 g/mol
LogP2.00
Rot. Bonds4

About [(2R)-2-ethynylpiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone

[(2R)-2-ethynylpiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone (PubChem CID 145441238) has the molecular formula C19H20N6O and a molecular weight of 348.41 g/mol. Its IUPAC name is [(2R)-2-ethynylpiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-ethynylpiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone
PubChem CID145441238
Molecular FormulaC19H20N6O
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name[(2R)-2-ethynylpiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone
SMILESC#C[C@H]1CCCCN1C(=O)c1cnc(NC2(c3cncnc3)CC2)nc1
InChIInChI=1S/C19H20N6O/c1-2-16-5-3-4-8-25(16)17(26)14-9-22-18(23-10-14)24-19(6-7-19)15-11-20-13-21-12-15/h1,9-13,16H,3-8H2,(H,22,23,24)/t16-/m0/s1
InChIKeyXHXGCPRDDDVDJQ-INIZCTEOSA-N
XLogP2.00
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.00
H-Bond Donors ≤ 51
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 [(2R)-2-ethynylpiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone?
The IUPAC name of [(2R)-2-ethynylpiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone (CID 145441238) is [(2R)-2-ethynylpiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone.
What is the SMILES notation for [(2R)-2-ethynylpiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone?
The canonical SMILES for [(2R)-2-ethynylpiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone is C#C[C@H]1CCCCN1C(=O)c1cnc(NC2(c3cncnc3)CC2)nc1.
What is the InChIKey of [(2R)-2-ethynylpiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone?
The InChIKey is XHXGCPRDDDVDJQ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20N6O/c1-2-16-5-3-4-8-25(16)17(26)14-9-22-18(23-10-14)24-19(6-7-19)15-11-20-13-21-12-15/h1,9-13,16H,3-8H2,(H,22,23,24)/t16-/m0/s1.
What are the key properties of [(2R)-2-ethynylpiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone?
[(2R)-2-ethynylpiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone has a molecular weight of 348.41 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-ethynylpiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 145441238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).