3-[[5-cyclopropyl-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]propanamide

C21H28N6O2 — CID 68622843

IUPAC3-[[5-cyclopropyl-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]propanamide
SMILESNC(=O)CCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1
InChIInChI=1S/C21H28N6O2/c22-19(28)6-7-23-20-18(16-4-5-16)13-24-21(26-20)25-17-3-1-2-15(12-17)14-27-8-10-29-11-9-27/h1-3,12-13,16H,4-11,14H2,(H2,22,28)(H2,23,24,25,26)
InChIKeyNJLARANIOLSQGE-UHFFFAOYSA-N
MW396.50 g/mol
LogP2.22
Rot. Bonds9

About 3-[[5-cyclopropyl-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]propanamide

3-[[5-cyclopropyl-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]propanamide (PubChem CID 68622843) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 3-[[5-cyclopropyl-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]propanamide.

Molecular Properties

Compound Name3-[[5-cyclopropyl-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]propanamide
PubChem CID68622843
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name3-[[5-cyclopropyl-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]propanamide
SMILESNC(=O)CCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1
InChIInChI=1S/C21H28N6O2/c22-19(28)6-7-23-20-18(16-4-5-16)13-24-21(26-20)25-17-3-1-2-15(12-17)14-27-8-10-29-11-9-27/h1-3,12-13,16H,4-11,14H2,(H2,22,28)(H2,23,24,25,26)
InChIKeyNJLARANIOLSQGE-UHFFFAOYSA-N
XLogP2.22
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyclopropyl-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]propanamide?
The IUPAC name of 3-[[5-cyclopropyl-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]propanamide (CID 68622843) is 3-[[5-cyclopropyl-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]propanamide.
What is the SMILES notation for 3-[[5-cyclopropyl-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]propanamide?
The canonical SMILES for 3-[[5-cyclopropyl-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]propanamide is NC(=O)CCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1.
What is the InChIKey of 3-[[5-cyclopropyl-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]propanamide?
The InChIKey is NJLARANIOLSQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c22-19(28)6-7-23-20-18(16-4-5-16)13-24-21(26-20)25-17-3-1-2-15(12-17)14-27-8-10-29-11-9-27/h1-3,12-13,16H,4-11,14H2,(H2,22,28)(H2,23,24,25,26).
What are the key properties of 3-[[5-cyclopropyl-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]propanamide?
3-[[5-cyclopropyl-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]propanamide has a molecular weight of 396.50 g/mol, XLogP of 2.22, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyclopropyl-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]propanamide is sourced from PubChem (CID 68622843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).