(2-amino-6-propan-2-ylpyrimidin-4-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]methanone

C20H33N5O3 — CID 72870928

IUPAC(2-amino-6-propan-2-ylpyrimidin-4-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]methanone
SMILESCC(C)c1cc(C(=O)N2CC[C@H](N3CCOCC3)[C@H](CCCO)C2)nc(N)n1
InChIInChI=1S/C20H33N5O3/c1-14(2)16-12-17(23-20(21)22-16)19(27)25-6-5-18(15(13-25)4-3-9-26)24-7-10-28-11-8-24/h12,14-15,18,26H,3-11,13H2,1-2H3,(H2,21,22,23)/t15-,18+/m1/s1
InChIKeyDVYRQFJWABCBEI-QAPCUYQASA-N
MW391.52 g/mol
LogP1.12
Rot. Bonds6

About (2-amino-6-propan-2-ylpyrimidin-4-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]methanone

(2-amino-6-propan-2-ylpyrimidin-4-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]methanone (PubChem CID 72870928) has the molecular formula C20H33N5O3 and a molecular weight of 391.52 g/mol. Its IUPAC name is (2-amino-6-propan-2-ylpyrimidin-4-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-6-propan-2-ylpyrimidin-4-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]methanone
PubChem CID72870928
Molecular FormulaC20H33N5O3
Molecular Weight391.52 g/mol
Exact Mass391.26
IUPAC Name(2-amino-6-propan-2-ylpyrimidin-4-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]methanone
SMILESCC(C)c1cc(C(=O)N2CC[C@H](N3CCOCC3)[C@H](CCCO)C2)nc(N)n1
InChIInChI=1S/C20H33N5O3/c1-14(2)16-12-17(23-20(21)22-16)19(27)25-6-5-18(15(13-25)4-3-9-26)24-7-10-28-11-8-24/h12,14-15,18,26H,3-11,13H2,1-2H3,(H2,21,22,23)/t15-,18+/m1/s1
InChIKeyDVYRQFJWABCBEI-QAPCUYQASA-N
XLogP1.12
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-amino-6-propan-2-ylpyrimidin-4-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]methanone?
The IUPAC name of (2-amino-6-propan-2-ylpyrimidin-4-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]methanone (CID 72870928) is (2-amino-6-propan-2-ylpyrimidin-4-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]methanone.
What is the SMILES notation for (2-amino-6-propan-2-ylpyrimidin-4-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]methanone?
The canonical SMILES for (2-amino-6-propan-2-ylpyrimidin-4-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]methanone is CC(C)c1cc(C(=O)N2CC[C@H](N3CCOCC3)[C@H](CCCO)C2)nc(N)n1.
What is the InChIKey of (2-amino-6-propan-2-ylpyrimidin-4-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]methanone?
The InChIKey is DVYRQFJWABCBEI-QAPCUYQASA-N. The full InChI is InChI=1S/C20H33N5O3/c1-14(2)16-12-17(23-20(21)22-16)19(27)25-6-5-18(15(13-25)4-3-9-26)24-7-10-28-11-8-24/h12,14-15,18,26H,3-11,13H2,1-2H3,(H2,21,22,23)/t15-,18+/m1/s1.
What are the key properties of (2-amino-6-propan-2-ylpyrimidin-4-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]methanone?
(2-amino-6-propan-2-ylpyrimidin-4-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]methanone has a molecular weight of 391.52 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-propan-2-ylpyrimidin-4-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]methanone is sourced from PubChem (CID 72870928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).