N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]oxan-3-yl]pyridine-3-carboxamide

C19H23N5O4 — CID 54641831

IUPACN-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]oxan-3-yl]pyridine-3-carboxamide
SMILESO=C(C[C@H]1CC[C@@H](NC(=O)c2cccnc2)[C@@H](CO)O1)NCc1ccncn1
InChIInChI=1S/C19H23N5O4/c25-11-17-16(24-19(27)13-2-1-6-20-9-13)4-3-15(28-17)8-18(26)22-10-14-5-7-21-12-23-14/h1-2,5-7,9,12,15-17,25H,3-4,8,10-11H2,(H,22,26)(H,24,27)/t15-,16-,17-/m1/s1
InChIKeyMFWHVJQQCSLWHQ-BRWVUGGUSA-N
MW385.42 g/mol
LogP0.22
Rot. Bonds7

About N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]oxan-3-yl]pyridine-3-carboxamide

N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]oxan-3-yl]pyridine-3-carboxamide (PubChem CID 54641831) has the molecular formula C19H23N5O4 and a molecular weight of 385.42 g/mol. Its IUPAC name is N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]oxan-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]oxan-3-yl]pyridine-3-carboxamide
PubChem CID54641831
Molecular FormulaC19H23N5O4
Molecular Weight385.42 g/mol
Exact Mass385.18
IUPAC NameN-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]oxan-3-yl]pyridine-3-carboxamide
SMILESO=C(C[C@H]1CC[C@@H](NC(=O)c2cccnc2)[C@@H](CO)O1)NCc1ccncn1
InChIInChI=1S/C19H23N5O4/c25-11-17-16(24-19(27)13-2-1-6-20-9-13)4-3-15(28-17)8-18(26)22-10-14-5-7-21-12-23-14/h1-2,5-7,9,12,15-17,25H,3-4,8,10-11H2,(H,22,26)(H,24,27)/t15-,16-,17-/m1/s1
InChIKeyMFWHVJQQCSLWHQ-BRWVUGGUSA-N
XLogP0.22
TPSA126.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide
CID 72792627
5-(2-Methoxyethyl)-2-[2-(Oxan-4-Ylamino)pyrimidin-4-Yl]-6,7-Dihydro-1~{h}-Pyrrolo[3,2-C]pyridin-4-One
CID 126480561
5-[(1S)-2-hydroxy-1-phenylethyl]-2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
CID 137649141
5-(2-Methoxyethyl)-1-methyl-2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridin-4-one
CID 137647463
6-Cyclopropyl-3-(pyrimidin-5-ylamino)-pyridine-2-carboxylic acid {4-[(2,3-dihydroxy-propyl)-methyl-carbamoyl]-pyridin-3-yl}-amide
CID 58548241
6-Cyclopropyl-3-(pyrimidin-5-ylamino)-pyridine-2-carboxylic acid [4-(2,3-dihydroxy-propylcarbamoyl)-pyridin-3-yl]-amide
CID 70098408
US10023562, Example 25
CID 75204407
[6-[2-(Butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 117849645
6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-N-methyl-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide
CID 117849629
N-((3R*,4R*)-3-hydroxy-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperidin-4-yl)nicotinamide
CID 70779928
N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridine-3-carboxamide
CID 97364559
N-[4-(Hydroxymethyl)-1-(pyrimidin-2-YL)pyrrolidin-3-YL]-2-methylpyridine-3-carboxamide
CID 110202504

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]oxan-3-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]oxan-3-yl]pyridine-3-carboxamide (CID 54641831) is N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]oxan-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]oxan-3-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]oxan-3-yl]pyridine-3-carboxamide is O=C(C[C@H]1CC[C@@H](NC(=O)c2cccnc2)[C@@H](CO)O1)NCc1ccncn1.
What is the InChIKey of N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]oxan-3-yl]pyridine-3-carboxamide?
The InChIKey is MFWHVJQQCSLWHQ-BRWVUGGUSA-N. The full InChI is InChI=1S/C19H23N5O4/c25-11-17-16(24-19(27)13-2-1-6-20-9-13)4-3-15(28-17)8-18(26)22-10-14-5-7-21-12-23-14/h1-2,5-7,9,12,15-17,25H,3-4,8,10-11H2,(H,22,26)(H,24,27)/t15-,16-,17-/m1/s1.
What are the key properties of N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]oxan-3-yl]pyridine-3-carboxamide?
N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]oxan-3-yl]pyridine-3-carboxamide has a molecular weight of 385.42 g/mol, XLogP of 0.22, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]oxan-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 54641831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).