N-(2,2-dimethylpropyl)-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

C18H27F6N5O4 — CID 155516421

IUPACN-(2,2-dimethylpropyl)-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN[C@@H]1CCN(c2ccnc(NCC(C)(C)C)n2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H25N5.2C2HF3O2/c1-14(2,3)10-17-13-16-7-5-12(18-13)19-8-6-11(9-19)15-4;2*3-2(4,5)1(6)7/h5,7,11,15H,6,8-10H2,1-4H3,(H,16,17,18);2*(H,6,7)/t11-;;/m1../s1
InChIKeyNTQLSJGSTCMHOU-NVJADKKVSA-N
MW491.43 g/mol
LogP3.00
Rot. Bonds4

About N-(2,2-dimethylpropyl)-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

N-(2,2-dimethylpropyl)-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155516421) has the molecular formula C18H27F6N5O4 and a molecular weight of 491.43 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155516421
Molecular FormulaC18H27F6N5O4
Molecular Weight491.43 g/mol
Exact Mass491.20
IUPAC NameN-(2,2-dimethylpropyl)-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN[C@@H]1CCN(c2ccnc(NCC(C)(C)C)n2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H25N5.2C2HF3O2/c1-14(2,3)10-17-13-16-7-5-12(18-13)19-8-6-11(9-19)15-4;2*3-2(4,5)1(6)7/h5,7,11,15H,6,8-10H2,1-4H3,(H,16,17,18);2*(H,6,7)/t11-;;/m1../s1
InChIKeyNTQLSJGSTCMHOU-NVJADKKVSA-N
XLogP3.00
TPSA127.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.43
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-(2,2-dimethylpropyl)-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155516421) is N-(2,2-dimethylpropyl)-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-(2,2-dimethylpropyl)-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-(2,2-dimethylpropyl)-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is CN[C@@H]1CCN(c2ccnc(NCC(C)(C)C)n2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2,2-dimethylpropyl)-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NTQLSJGSTCMHOU-NVJADKKVSA-N. The full InChI is InChI=1S/C14H25N5.2C2HF3O2/c1-14(2,3)10-17-13-16-7-5-12(18-13)19-8-6-11(9-19)15-4;2*3-2(4,5)1(6)7/h5,7,11,15H,6,8-10H2,1-4H3,(H,16,17,18);2*(H,6,7)/t11-;;/m1../s1.
What are the key properties of N-(2,2-dimethylpropyl)-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
N-(2,2-dimethylpropyl)-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 491.43 g/mol, XLogP of 3.00, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155516421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).