4-N-[(3R,8R)-8-[(2-amino-5-chloropyrimidin-4-yl)amino]-2,2,7,7-tetramethylnonan-3-yl]-5-fluoropyrimidine-2,4-diamine

C21H34ClFN8 — CID 129130734

IUPAC4-N-[(3R,8R)-8-[(2-amino-5-chloropyrimidin-4-yl)amino]-2,2,7,7-tetramethylnonan-3-yl]-5-fluoropyrimidine-2,4-diamine
SMILESC[C@@H](Nc1nc(N)ncc1Cl)C(C)(C)CCC[C@@H](Nc1nc(N)ncc1F)C(C)(C)C
InChIInChI=1S/C21H34ClFN8/c1-12(28-16-13(22)10-26-18(24)30-16)21(5,6)9-7-8-15(20(2,3)4)29-17-14(23)11-27-19(25)31-17/h10-12,15H,7-9H2,1-6H3,(H3,24,26,28,30)(H3,25,27,29,31)/t12-,15-/m1/s1
InChIKeyXVQRJNWKHMXBFS-IUODEOHRSA-N
MW453.01 g/mol
LogP4.75
Rot. Bonds9

About 4-N-[(3R,8R)-8-[(2-amino-5-chloropyrimidin-4-yl)amino]-2,2,7,7-tetramethylnonan-3-yl]-5-fluoropyrimidine-2,4-diamine

4-N-[(3R,8R)-8-[(2-amino-5-chloropyrimidin-4-yl)amino]-2,2,7,7-tetramethylnonan-3-yl]-5-fluoropyrimidine-2,4-diamine (PubChem CID 129130734) has the molecular formula C21H34ClFN8 and a molecular weight of 453.01 g/mol. Its IUPAC name is 4-N-[(3R,8R)-8-[(2-amino-5-chloropyrimidin-4-yl)amino]-2,2,7,7-tetramethylnonan-3-yl]-5-fluoropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(3R,8R)-8-[(2-amino-5-chloropyrimidin-4-yl)amino]-2,2,7,7-tetramethylnonan-3-yl]-5-fluoropyrimidine-2,4-diamine
PubChem CID129130734
Molecular FormulaC21H34ClFN8
Molecular Weight453.01 g/mol
Exact Mass452.26
IUPAC Name4-N-[(3R,8R)-8-[(2-amino-5-chloropyrimidin-4-yl)amino]-2,2,7,7-tetramethylnonan-3-yl]-5-fluoropyrimidine-2,4-diamine
SMILESC[C@@H](Nc1nc(N)ncc1Cl)C(C)(C)CCC[C@@H](Nc1nc(N)ncc1F)C(C)(C)C
InChIInChI=1S/C21H34ClFN8/c1-12(28-16-13(22)10-26-18(24)30-16)21(5,6)9-7-8-15(20(2,3)4)29-17-14(23)11-27-19(25)31-17/h10-12,15H,7-9H2,1-6H3,(H3,24,26,28,30)(H3,25,27,29,31)/t12-,15-/m1/s1
InChIKeyXVQRJNWKHMXBFS-IUODEOHRSA-N
XLogP4.75
TPSA127.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.01
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-N-[(3R,8R)-8-[(2-amino-5-chloropyrimidin-4-yl)amino]-2,2,7,7-tetramethylnonan-3-yl]-5-fluoropyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(3R,8R)-8-[(2-amino-5-chloropyrimidin-4-yl)amino]-2,2,7,7-tetramethylnonan-3-yl]-5-fluoropyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(3R,8R)-8-[(2-amino-5-chloropyrimidin-4-yl)amino]-2,2,7,7-tetramethylnonan-3-yl]-5-fluoropyrimidine-2,4-diamine (CID 129130734) is 4-N-[(3R,8R)-8-[(2-amino-5-chloropyrimidin-4-yl)amino]-2,2,7,7-tetramethylnonan-3-yl]-5-fluoropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(3R,8R)-8-[(2-amino-5-chloropyrimidin-4-yl)amino]-2,2,7,7-tetramethylnonan-3-yl]-5-fluoropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(3R,8R)-8-[(2-amino-5-chloropyrimidin-4-yl)amino]-2,2,7,7-tetramethylnonan-3-yl]-5-fluoropyrimidine-2,4-diamine is C[C@@H](Nc1nc(N)ncc1Cl)C(C)(C)CCC[C@@H](Nc1nc(N)ncc1F)C(C)(C)C.
What is the InChIKey of 4-N-[(3R,8R)-8-[(2-amino-5-chloropyrimidin-4-yl)amino]-2,2,7,7-tetramethylnonan-3-yl]-5-fluoropyrimidine-2,4-diamine?
The InChIKey is XVQRJNWKHMXBFS-IUODEOHRSA-N. The full InChI is InChI=1S/C21H34ClFN8/c1-12(28-16-13(22)10-26-18(24)30-16)21(5,6)9-7-8-15(20(2,3)4)29-17-14(23)11-27-19(25)31-17/h10-12,15H,7-9H2,1-6H3,(H3,24,26,28,30)(H3,25,27,29,31)/t12-,15-/m1/s1.
What are the key properties of 4-N-[(3R,8R)-8-[(2-amino-5-chloropyrimidin-4-yl)amino]-2,2,7,7-tetramethylnonan-3-yl]-5-fluoropyrimidine-2,4-diamine?
4-N-[(3R,8R)-8-[(2-amino-5-chloropyrimidin-4-yl)amino]-2,2,7,7-tetramethylnonan-3-yl]-5-fluoropyrimidine-2,4-diamine has a molecular weight of 453.01 g/mol, XLogP of 4.75, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3R,8R)-8-[(2-amino-5-chloropyrimidin-4-yl)amino]-2,2,7,7-tetramethylnonan-3-yl]-5-fluoropyrimidine-2,4-diamine is sourced from PubChem (CID 129130734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).