1-[5-(6-cyclopropyloxynaphthalen-2-yl)-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol

C26H30N4O2 — CID 166643557

IUPAC1-[5-(6-cyclopropyloxynaphthalen-2-yl)-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol
SMILESCC(C)Nc1ncnc2c1c(-c1ccc3cc(OC4CC4)ccc3c1)cn2CC(C)(C)O
InChIInChI=1S/C26H30N4O2/c1-16(2)29-24-23-22(13-30(14-26(3,4)31)25(23)28-15-27-24)19-6-5-18-12-21(32-20-9-10-20)8-7-17(18)11-19/h5-8,11-13,15-16,20,31H,9-10,14H2,1-4H3,(H,27,28,29)
InChIKeyQLRNPJWVPRWAJY-UHFFFAOYSA-N
MW430.55 g/mol
LogP5.38
Rot. Bonds7

About 1-[5-(6-cyclopropyloxynaphthalen-2-yl)-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol

1-[5-(6-cyclopropyloxynaphthalen-2-yl)-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol (PubChem CID 166643557) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 1-[5-(6-cyclopropyloxynaphthalen-2-yl)-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[5-(6-cyclopropyloxynaphthalen-2-yl)-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol
PubChem CID166643557
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name1-[5-(6-cyclopropyloxynaphthalen-2-yl)-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol
SMILESCC(C)Nc1ncnc2c1c(-c1ccc3cc(OC4CC4)ccc3c1)cn2CC(C)(C)O
InChIInChI=1S/C26H30N4O2/c1-16(2)29-24-23-22(13-30(14-26(3,4)31)25(23)28-15-27-24)19-6-5-18-12-21(32-20-9-10-20)8-7-17(18)11-19/h5-8,11-13,15-16,20,31H,9-10,14H2,1-4H3,(H,27,28,29)
InChIKeyQLRNPJWVPRWAJY-UHFFFAOYSA-N
XLogP5.38
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(6-cyclopropyloxynaphthalen-2-yl)-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[5-(6-cyclopropyloxynaphthalen-2-yl)-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol (CID 166643557) is 1-[5-(6-cyclopropyloxynaphthalen-2-yl)-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[5-(6-cyclopropyloxynaphthalen-2-yl)-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[5-(6-cyclopropyloxynaphthalen-2-yl)-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol is CC(C)Nc1ncnc2c1c(-c1ccc3cc(OC4CC4)ccc3c1)cn2CC(C)(C)O.
What is the InChIKey of 1-[5-(6-cyclopropyloxynaphthalen-2-yl)-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol?
The InChIKey is QLRNPJWVPRWAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-16(2)29-24-23-22(13-30(14-26(3,4)31)25(23)28-15-27-24)19-6-5-18-12-21(32-20-9-10-20)8-7-17(18)11-19/h5-8,11-13,15-16,20,31H,9-10,14H2,1-4H3,(H,27,28,29).
What are the key properties of 1-[5-(6-cyclopropyloxynaphthalen-2-yl)-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol?
1-[5-(6-cyclopropyloxynaphthalen-2-yl)-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol has a molecular weight of 430.55 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(6-cyclopropyloxynaphthalen-2-yl)-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 166643557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).