3-[4-[[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]propanal

C29H39N7O2 — CID 165136959

IUPAC3-[4-[[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]propanal
SMILESC[C@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)CCN1CC1CCN(CCC=O)CC1
InChIInChI=1S/C29H39N7O2/c1-21-18-36(14-13-35(21)19-22-6-11-34(12-7-22)10-3-15-37)27-17-26(30-20-31-27)28-24-16-23(38-29(2)8-9-29)4-5-25(24)32-33-28/h4-5,15-17,20-22H,3,6-14,18-19H2,1-2H3,(H,32,33)/t21-/m0/s1
InChIKeyYUDKBRRTADGPAU-NRFANRHFSA-N
MW517.68 g/mol
LogP3.76
Rot. Bonds9

About 3-[4-[[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]propanal

3-[4-[[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]propanal (PubChem CID 165136959) has the molecular formula C29H39N7O2 and a molecular weight of 517.68 g/mol. Its IUPAC name is 3-[4-[[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]propanal.

Molecular Properties

Compound Name3-[4-[[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]propanal
PubChem CID165136959
Molecular FormulaC29H39N7O2
Molecular Weight517.68 g/mol
Exact Mass517.32
IUPAC Name3-[4-[[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]propanal
SMILESC[C@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)CCN1CC1CCN(CCC=O)CC1
InChIInChI=1S/C29H39N7O2/c1-21-18-36(14-13-35(21)19-22-6-11-34(12-7-22)10-3-15-37)27-17-26(30-20-31-27)28-24-16-23(38-29(2)8-9-29)4-5-25(24)32-33-28/h4-5,15-17,20-22H,3,6-14,18-19H2,1-2H3,(H,32,33)/t21-/m0/s1
InChIKeyYUDKBRRTADGPAU-NRFANRHFSA-N
XLogP3.76
TPSA90.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.68
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[4-[[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]propanal with MolForge

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Related Compounds

MLi-2
CID 78319901
3-[2-(Morpholin-4-Yl)pyridin-4-Yl]-5-[(Propan-2-Yl)oxy]-1h-Indazole
CID 90400979
5-Isopropoxy-3-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole
CID 90400782
8-ethoxy-4-(4-pyridin-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole
CID 663751
(2R)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholine
CID 78319902
(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholine
CID 78321156
4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]morpholine
CID 78321839
4-[4-(5-cyclopropyloxy-1H-indazol-3-yl)-2-pyridinyl]morpholine
CID 78322146
4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholine
CID 78323982
5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole
CID 78323983
4-(4-(5-Methoxy-1H-indazol-3-yl)pyridin-2-yl)morpholine
CID 85472082
3-(2-(4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl)pyridin-4-yl)-5-isopropoxy-1H-indazole
CID 90400705

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]propanal?
The IUPAC name of 3-[4-[[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]propanal (CID 165136959) is 3-[4-[[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]propanal.
What is the SMILES notation for 3-[4-[[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]propanal?
The canonical SMILES for 3-[4-[[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]propanal is C[C@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)CCN1CC1CCN(CCC=O)CC1.
What is the InChIKey of 3-[4-[[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]propanal?
The InChIKey is YUDKBRRTADGPAU-NRFANRHFSA-N. The full InChI is InChI=1S/C29H39N7O2/c1-21-18-36(14-13-35(21)19-22-6-11-34(12-7-22)10-3-15-37)27-17-26(30-20-31-27)28-24-16-23(38-29(2)8-9-29)4-5-25(24)32-33-28/h4-5,15-17,20-22H,3,6-14,18-19H2,1-2H3,(H,32,33)/t21-/m0/s1.
What are the key properties of 3-[4-[[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]propanal?
3-[4-[[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]propanal has a molecular weight of 517.68 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]propanal is sourced from PubChem (CID 165136959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).