(2S)-2-cyclopropyl-2-[(2-pyridin-4-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)amino]acetamide

C20H21N5O2 — CID 126701249

IUPAC(2S)-2-cyclopropyl-2-[(2-pyridin-4-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)amino]acetamide
SMILESNC(=O)[C@@H](Nc1cc2c3c(c1)nc(-c1ccncc1)n3CCCO2)C1CC1
InChIInChI=1S/C20H21N5O2/c21-19(26)17(12-2-3-12)23-14-10-15-18-16(11-14)27-9-1-8-25(18)20(24-15)13-4-6-22-7-5-13/h4-7,10-12,17,23H,1-3,8-9H2,(H2,21,26)/t17-/m0/s1
InChIKeyUTEFHDYMKQGSPC-KRWDZBQOSA-N
MW363.42 g/mol
LogP2.56
Rot. Bonds5

About (2S)-2-cyclopropyl-2-[(2-pyridin-4-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)amino]acetamide

(2S)-2-cyclopropyl-2-[(2-pyridin-4-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)amino]acetamide (PubChem CID 126701249) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is (2S)-2-cyclopropyl-2-[(2-pyridin-4-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)amino]acetamide.

Molecular Properties

Compound Name(2S)-2-cyclopropyl-2-[(2-pyridin-4-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)amino]acetamide
PubChem CID126701249
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name(2S)-2-cyclopropyl-2-[(2-pyridin-4-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)amino]acetamide
SMILESNC(=O)[C@@H](Nc1cc2c3c(c1)nc(-c1ccncc1)n3CCCO2)C1CC1
InChIInChI=1S/C20H21N5O2/c21-19(26)17(12-2-3-12)23-14-10-15-18-16(11-14)27-9-1-8-25(18)20(24-15)13-4-6-22-7-5-13/h4-7,10-12,17,23H,1-3,8-9H2,(H2,21,26)/t17-/m0/s1
InChIKeyUTEFHDYMKQGSPC-KRWDZBQOSA-N
XLogP2.56
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-cyclopropyl-2-[(2-pyridin-4-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)amino]acetamide with MolForge

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Related Compounds

(2S)-2-cyclopropyl-2-[(2-quinazolin-7-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)amino]acetamide
CID 126700673
(2S)-2-cyclopropyl-2-[[2-(1-methyl-6-oxo-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide
CID 126700497
(2S)-2-cyclopropyl-2-[[2-(3-oxo-1,2-dihydroisoindol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide
CID 126700671
(2S)-2-[[2-(1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide
CID 126700785
(2S)-2-[[2-(5-chloro-6-methoxy-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide
CID 126700491
N-(cyclopropylmethyl)-2-pyridin-4-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine
CID 126701257
(2R)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]propanamide
CID 126700663
(2S)-3-[2-(1,3-benzodioxol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]-2-cyclopropylpropanamide
CID 159860941
(2S)-2-cyclopropyl-3-[2-(3-oxo-1,2-dihydroisoindol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]propanamide
CID 160868189
3-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]benzamide
CID 155032603
(2S)-2-cyclopropyl-3-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]propanamide
CID 157359749
(2S)-2-[[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]propanamide
CID 126699949

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclopropyl-2-[(2-pyridin-4-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)amino]acetamide?
The IUPAC name of (2S)-2-cyclopropyl-2-[(2-pyridin-4-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)amino]acetamide (CID 126701249) is (2S)-2-cyclopropyl-2-[(2-pyridin-4-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)amino]acetamide.
What is the SMILES notation for (2S)-2-cyclopropyl-2-[(2-pyridin-4-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)amino]acetamide?
The canonical SMILES for (2S)-2-cyclopropyl-2-[(2-pyridin-4-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)amino]acetamide is NC(=O)[C@@H](Nc1cc2c3c(c1)nc(-c1ccncc1)n3CCCO2)C1CC1.
What is the InChIKey of (2S)-2-cyclopropyl-2-[(2-pyridin-4-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)amino]acetamide?
The InChIKey is UTEFHDYMKQGSPC-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21N5O2/c21-19(26)17(12-2-3-12)23-14-10-15-18-16(11-14)27-9-1-8-25(18)20(24-15)13-4-6-22-7-5-13/h4-7,10-12,17,23H,1-3,8-9H2,(H2,21,26)/t17-/m0/s1.
What are the key properties of (2S)-2-cyclopropyl-2-[(2-pyridin-4-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)amino]acetamide?
(2S)-2-cyclopropyl-2-[(2-pyridin-4-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)amino]acetamide has a molecular weight of 363.42 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclopropyl-2-[(2-pyridin-4-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)amino]acetamide is sourced from PubChem (CID 126701249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).