2-[(1-ethynylcyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide

C26H30N6O3 — CID 126680679

IUPAC2-[(1-ethynylcyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
SMILESC#CC1(COc2nc(C(=O)N[C@H](C)CO)cc(N3CCC(c4c[nH]c5ncccc45)CC3)n2)CC1
InChIInChI=1S/C26H30N6O3/c1-3-26(8-9-26)16-35-25-30-21(24(34)29-17(2)15-33)13-22(31-25)32-11-6-18(7-12-32)20-14-28-23-19(20)5-4-10-27-23/h1,4-5,10,13-14,17-18,33H,6-9,11-12,15-16H2,2H3,(H,27,28)(H,29,34)/t17-/m1/s1
InChIKeyJTJHJWFHEYKIID-QGZVFWFLSA-N
MW474.57 g/mol
LogP2.64
Rot. Bonds8

About 2-[(1-ethynylcyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide

2-[(1-ethynylcyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 126680679) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is 2-[(1-ethynylcyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(1-ethynylcyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
PubChem CID126680679
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name2-[(1-ethynylcyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
SMILESC#CC1(COc2nc(C(=O)N[C@H](C)CO)cc(N3CCC(c4c[nH]c5ncccc45)CC3)n2)CC1
InChIInChI=1S/C26H30N6O3/c1-3-26(8-9-26)16-35-25-30-21(24(34)29-17(2)15-33)13-22(31-25)32-11-6-18(7-12-32)20-14-28-23-19(20)5-4-10-27-23/h1,4-5,10,13-14,17-18,33H,6-9,11-12,15-16H2,2H3,(H,27,28)(H,29,34)/t17-/m1/s1
InChIKeyJTJHJWFHEYKIID-QGZVFWFLSA-N
XLogP2.64
TPSA116.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-[(1-ethynylcyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of 2-[(1-ethynylcyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide (CID 126680679) is 2-[(1-ethynylcyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(1-ethynylcyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[(1-ethynylcyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide is C#CC1(COc2nc(C(=O)N[C@H](C)CO)cc(N3CCC(c4c[nH]c5ncccc45)CC3)n2)CC1.
What is the InChIKey of 2-[(1-ethynylcyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The InChIKey is JTJHJWFHEYKIID-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-3-26(8-9-26)16-35-25-30-21(24(34)29-17(2)15-33)13-22(31-25)32-11-6-18(7-12-32)20-14-28-23-19(20)5-4-10-27-23/h1,4-5,10,13-14,17-18,33H,6-9,11-12,15-16H2,2H3,(H,27,28)(H,29,34)/t17-/m1/s1.
What are the key properties of 2-[(1-ethynylcyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
2-[(1-ethynylcyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 474.57 g/mol, XLogP of 2.64, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethynylcyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 126680679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).