5-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridine-2-carboxamide

C21H21N5O3 — CID 90182212

IUPAC5-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridine-2-carboxamide
SMILESCOc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2-c2ccc(C(N)=O)nc2)nc1
InChIInChI=1S/C21H21N5O3/c1-12-23-10-17(13-3-5-19(20(22)27)24-8-13)21(26-12)29-11-14-7-16(14)18-6-4-15(28-2)9-25-18/h3-6,8-10,14,16H,7,11H2,1-2H3,(H2,22,27)/t14-,16+/m1/s1
InChIKeyBVXKYKQBQVAXHS-ZBFHGGJFSA-N
MW391.43 g/mol
LogP2.53
Rot. Bonds7

About 5-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridine-2-carboxamide

5-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridine-2-carboxamide (PubChem CID 90182212) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 5-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridine-2-carboxamide
PubChem CID90182212
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name5-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridine-2-carboxamide
SMILESCOc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2-c2ccc(C(N)=O)nc2)nc1
InChIInChI=1S/C21H21N5O3/c1-12-23-10-17(13-3-5-19(20(22)27)24-8-13)21(26-12)29-11-14-7-16(14)18-6-4-15(28-2)9-25-18/h3-6,8-10,14,16H,7,11H2,1-2H3,(H2,22,27)/t14-,16+/m1/s1
InChIKeyBVXKYKQBQVAXHS-ZBFHGGJFSA-N
XLogP2.53
TPSA113.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridine-2-carboxamide?
The IUPAC name of 5-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridine-2-carboxamide (CID 90182212) is 5-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridine-2-carboxamide is COc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2-c2ccc(C(N)=O)nc2)nc1.
What is the InChIKey of 5-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridine-2-carboxamide?
The InChIKey is BVXKYKQBQVAXHS-ZBFHGGJFSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-12-23-10-17(13-3-5-19(20(22)27)24-8-13)21(26-12)29-11-14-7-16(14)18-6-4-15(28-2)9-25-18/h3-6,8-10,14,16H,7,11H2,1-2H3,(H2,22,27)/t14-,16+/m1/s1.
What are the key properties of 5-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridine-2-carboxamide?
5-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridine-2-carboxamide has a molecular weight of 391.43 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridine-2-carboxamide is sourced from PubChem (CID 90182212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).