N-[(3R)-1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide;2,2,2-trifluoroacetic acid

C18H28F3N5O3 — CID 155549318

IUPACN-[(3R)-1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N[C@@H]1CCN(c2ccnc(NCC(C)(C)C)n2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N5O.C2HF3O2/c1-5-14(22)19-12-7-9-21(10-12)13-6-8-17-15(20-13)18-11-16(2,3)4;3-2(4,5)1(6)7/h6,8,12H,5,7,9-11H2,1-4H3,(H,19,22)(H,17,18,20);(H,6,7)/t12-;/m1./s1
InChIKeyBKFNRYCNSLJHDB-UTONKHPSSA-N
MW419.45 g/mol
LogP2.67
Rot. Bonds5

About N-[(3R)-1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide;2,2,2-trifluoroacetic acid

N-[(3R)-1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 155549318) has the molecular formula C18H28F3N5O3 and a molecular weight of 419.45 g/mol. Its IUPAC name is N-[(3R)-1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3R)-1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID155549318
Molecular FormulaC18H28F3N5O3
Molecular Weight419.45 g/mol
Exact Mass419.21
IUPAC NameN-[(3R)-1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N[C@@H]1CCN(c2ccnc(NCC(C)(C)C)n2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N5O.C2HF3O2/c1-5-14(22)19-12-7-9-21(10-12)13-6-8-17-15(20-13)18-11-16(2,3)4;3-2(4,5)1(6)7/h6,8,12H,5,7,9-11H2,1-4H3,(H,19,22)(H,17,18,20);(H,6,7)/t12-;/m1./s1
InChIKeyBKFNRYCNSLJHDB-UTONKHPSSA-N
XLogP2.67
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3R)-1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide;2,2,2-trifluoroacetic acid (CID 155549318) is N-[(3R)-1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3R)-1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3R)-1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide;2,2,2-trifluoroacetic acid is CCC(=O)N[C@@H]1CCN(c2ccnc(NCC(C)(C)C)n2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3R)-1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is BKFNRYCNSLJHDB-UTONKHPSSA-N. The full InChI is InChI=1S/C16H27N5O.C2HF3O2/c1-5-14(22)19-12-7-9-21(10-12)13-6-8-17-15(20-13)18-11-16(2,3)4;3-2(4,5)1(6)7/h6,8,12H,5,7,9-11H2,1-4H3,(H,19,22)(H,17,18,20);(H,6,7)/t12-;/m1./s1.
What are the key properties of N-[(3R)-1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide;2,2,2-trifluoroacetic acid?
N-[(3R)-1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 419.45 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155549318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).