2-[2-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-4-pyridinyl]propan-2-ol

C27H31N7O2 — CID 90398386

IUPAC2-[2-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-4-pyridinyl]propan-2-ol
SMILESCC1(Oc2ccc3[nH]nc(-c4cc(N5CCN(c6cc(C(C)(C)O)ccn6)CC5)ncn4)c3c2)CC1
InChIInChI=1S/C27H31N7O2/c1-26(2,35)18-6-9-28-23(14-18)33-10-12-34(13-11-33)24-16-22(29-17-30-24)25-20-15-19(36-27(3)7-8-27)4-5-21(20)31-32-25/h4-6,9,14-17,35H,7-8,10-13H2,1-3H3,(H,31,32)
InChIKeyQRNNLULTINKBDX-UHFFFAOYSA-N
MW485.59 g/mol
LogP3.90
Rot. Bonds6

About 2-[2-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-4-pyridinyl]propan-2-ol

2-[2-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-4-pyridinyl]propan-2-ol (PubChem CID 90398386) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 2-[2-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-4-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-4-pyridinyl]propan-2-ol
PubChem CID90398386
Molecular FormulaC27H31N7O2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC Name2-[2-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-4-pyridinyl]propan-2-ol
SMILESCC1(Oc2ccc3[nH]nc(-c4cc(N5CCN(c6cc(C(C)(C)O)ccn6)CC5)ncn4)c3c2)CC1
InChIInChI=1S/C27H31N7O2/c1-26(2,35)18-6-9-28-23(14-18)33-10-12-34(13-11-33)24-16-22(29-17-30-24)25-20-15-19(36-27(3)7-8-27)4-5-21(20)31-32-25/h4-6,9,14-17,35H,7-8,10-13H2,1-3H3,(H,31,32)
InChIKeyQRNNLULTINKBDX-UHFFFAOYSA-N
XLogP3.90
TPSA103.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-4-pyridinyl]propan-2-ol?
The IUPAC name of 2-[2-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-4-pyridinyl]propan-2-ol (CID 90398386) is 2-[2-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-4-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[2-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-4-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[2-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-4-pyridinyl]propan-2-ol is CC1(Oc2ccc3[nH]nc(-c4cc(N5CCN(c6cc(C(C)(C)O)ccn6)CC5)ncn4)c3c2)CC1.
What is the InChIKey of 2-[2-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-4-pyridinyl]propan-2-ol?
The InChIKey is QRNNLULTINKBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-26(2,35)18-6-9-28-23(14-18)33-10-12-34(13-11-33)24-16-22(29-17-30-24)25-20-15-19(36-27(3)7-8-27)4-5-21(20)31-32-25/h4-6,9,14-17,35H,7-8,10-13H2,1-3H3,(H,31,32).
What are the key properties of 2-[2-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-4-pyridinyl]propan-2-ol?
2-[2-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-4-pyridinyl]propan-2-ol has a molecular weight of 485.59 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-4-pyridinyl]propan-2-ol is sourced from PubChem (CID 90398386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).