N-[(3R,4S)-4-hydroxyoxolan-3-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide

C26H34N6O6 — CID 121409352

IUPACN-[(3R,4S)-4-hydroxyoxolan-3-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
SMILESCOC[C@@H](C)Oc1nc(C(=O)N[C@@H]2COC[C@H]2O)cc(N2CCC(c3c[nH]c4nccc(OC)c34)CC2)n1
InChIInChI=1S/C26H34N6O6/c1-15(12-35-2)38-26-30-18(25(34)29-19-13-37-14-20(19)33)10-22(31-26)32-8-5-16(6-9-32)17-11-28-24-23(17)21(36-3)4-7-27-24/h4,7,10-11,15-16,19-20,33H,5-6,8-9,12-14H2,1-3H3,(H,27,28)(H,29,34)/t15-,19-,20-/m1/s1
InChIKeyUXBALOPBBHWDOF-CDHQVMDDSA-N
MW526.59 g/mol
LogP1.65
Rot. Bonds9

About N-[(3R,4S)-4-hydroxyoxolan-3-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide

N-[(3R,4S)-4-hydroxyoxolan-3-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 121409352) has the molecular formula C26H34N6O6 and a molecular weight of 526.59 g/mol. Its IUPAC name is N-[(3R,4S)-4-hydroxyoxolan-3-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-hydroxyoxolan-3-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
PubChem CID121409352
Molecular FormulaC26H34N6O6
Molecular Weight526.59 g/mol
Exact Mass526.25
IUPAC NameN-[(3R,4S)-4-hydroxyoxolan-3-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
SMILESCOC[C@@H](C)Oc1nc(C(=O)N[C@@H]2COC[C@H]2O)cc(N2CCC(c3c[nH]c4nccc(OC)c34)CC2)n1
InChIInChI=1S/C26H34N6O6/c1-15(12-35-2)38-26-30-18(25(34)29-19-13-37-14-20(19)33)10-22(31-26)32-8-5-16(6-9-32)17-11-28-24-23(17)21(36-3)4-7-27-24/h4,7,10-11,15-16,19-20,33H,5-6,8-9,12-14H2,1-3H3,(H,27,28)(H,29,34)/t15-,19-,20-/m1/s1
InChIKeyUXBALOPBBHWDOF-CDHQVMDDSA-N
XLogP1.65
TPSA143.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[(3R,4S)-4-hydroxyoxolan-3-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-hydroxyoxolan-3-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of N-[(3R,4S)-4-hydroxyoxolan-3-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide (CID 121409352) is N-[(3R,4S)-4-hydroxyoxolan-3-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(3R,4S)-4-hydroxyoxolan-3-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(3R,4S)-4-hydroxyoxolan-3-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide is COC[C@@H](C)Oc1nc(C(=O)N[C@@H]2COC[C@H]2O)cc(N2CCC(c3c[nH]c4nccc(OC)c34)CC2)n1.
What is the InChIKey of N-[(3R,4S)-4-hydroxyoxolan-3-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The InChIKey is UXBALOPBBHWDOF-CDHQVMDDSA-N. The full InChI is InChI=1S/C26H34N6O6/c1-15(12-35-2)38-26-30-18(25(34)29-19-13-37-14-20(19)33)10-22(31-26)32-8-5-16(6-9-32)17-11-28-24-23(17)21(36-3)4-7-27-24/h4,7,10-11,15-16,19-20,33H,5-6,8-9,12-14H2,1-3H3,(H,27,28)(H,29,34)/t15-,19-,20-/m1/s1.
What are the key properties of N-[(3R,4S)-4-hydroxyoxolan-3-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
N-[(3R,4S)-4-hydroxyoxolan-3-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 526.59 g/mol, XLogP of 1.65, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-hydroxyoxolan-3-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 121409352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).