(1S)-2-[[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]-1-phenylethanol

C33H34N6O2 — CID 135328262

IUPAC(1S)-2-[[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]-1-phenylethanol
SMILESCc1ccc2c(NC[C@@H](O)c3ccccc3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIInChI=1S/C33H34N6O2/c1-22-14-15-25-26(11-5-13-28(25)37-21-30(40)23-8-3-2-4-9-23)31(22)41-32-27(12-7-18-35-32)29-16-19-36-33(39-29)38-24-10-6-17-34-20-24/h2-5,7-9,11-16,18-19,24,30,34,37,40H,6,10,17,20-21H2,1H3,(H,36,38,39)/t24-,30+/m0/s1
InChIKeyVNVGCDUQIONSKR-QABMSTFYSA-N
MW546.68 g/mol
LogP6.10
Rot. Bonds9

About (1S)-2-[[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]-1-phenylethanol

(1S)-2-[[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]-1-phenylethanol (PubChem CID 135328262) has the molecular formula C33H34N6O2 and a molecular weight of 546.68 g/mol. Its IUPAC name is (1S)-2-[[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]-1-phenylethanol.

Molecular Properties

Compound Name(1S)-2-[[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]-1-phenylethanol
PubChem CID135328262
Molecular FormulaC33H34N6O2
Molecular Weight546.68 g/mol
Exact Mass546.27
IUPAC Name(1S)-2-[[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]-1-phenylethanol
SMILESCc1ccc2c(NC[C@@H](O)c3ccccc3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIInChI=1S/C33H34N6O2/c1-22-14-15-25-26(11-5-13-28(25)37-21-30(40)23-8-3-2-4-9-23)31(22)41-32-27(12-7-18-35-32)29-16-19-36-33(39-29)38-24-10-6-17-34-20-24/h2-5,7-9,11-16,18-19,24,30,34,37,40H,6,10,17,20-21H2,1H3,(H,36,38,39)/t24-,30+/m0/s1
InChIKeyVNVGCDUQIONSKR-QABMSTFYSA-N
XLogP6.10
TPSA104.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.68
LogP ≤ 56.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1S)-2-[[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]-1-phenylethanol with MolForge

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Related Compounds

4-[2-[5-(2,3-difluoropropylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 135326821
4-[2-[2-methyl-5-[[(2R)-2-methylbut-3-ynyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 159239852
4-[2-[2-methyl-5-(3,3,3-trifluoropropylamino)naphthalen-1-yl]oxy-3-pyridinyl]-N-piperidin-3-ylpyrimidin-2-amine
CID 135328517
4-[2-[5-(3-fluoropropylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-piperidin-3-ylpyrimidin-2-amine
CID 135328366
(1R)-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylethanesulfonamide
CID 135326845
(1R)-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylethanesulfonamide
CID 135326843
tert-butyl 3-[[4-[2-[5-[[(2R)-2-hydroxy-2-phenylethyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 135328449
N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzamide
CID 135328335
4-[2-[5-[[(1R)-2,2-difluorocyclopropyl]methylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-piperidin-3-ylpyrimidin-2-amine
CID 135328088
(2R)-1-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propan-2-ol
CID 175024623
3-methyl-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butanamide
CID 135326643
4-[2-[2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 135327991

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]-1-phenylethanol?
The IUPAC name of (1S)-2-[[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]-1-phenylethanol (CID 135328262) is (1S)-2-[[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]-1-phenylethanol.
What is the SMILES notation for (1S)-2-[[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]-1-phenylethanol?
The canonical SMILES for (1S)-2-[[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]-1-phenylethanol is Cc1ccc2c(NC[C@@H](O)c3ccccc3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.
What is the InChIKey of (1S)-2-[[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]-1-phenylethanol?
The InChIKey is VNVGCDUQIONSKR-QABMSTFYSA-N. The full InChI is InChI=1S/C33H34N6O2/c1-22-14-15-25-26(11-5-13-28(25)37-21-30(40)23-8-3-2-4-9-23)31(22)41-32-27(12-7-18-35-32)29-16-19-36-33(39-29)38-24-10-6-17-34-20-24/h2-5,7-9,11-16,18-19,24,30,34,37,40H,6,10,17,20-21H2,1H3,(H,36,38,39)/t24-,30+/m0/s1.
What are the key properties of (1S)-2-[[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]-1-phenylethanol?
(1S)-2-[[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]-1-phenylethanol has a molecular weight of 546.68 g/mol, XLogP of 6.10, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]-1-phenylethanol is sourced from PubChem (CID 135328262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).