N-[5-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]-N-methylmethanesulfonamide

C18H23ClFN9O3S — CID 66624273

IUPACN-[5-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]-N-methylmethanesulfonamide
SMILESCC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N(C)S(C)(=O)=O)c2Cl)[nH]n1
InChIInChI=1S/C18H23ClFN9O3S/c1-9(2)32-13-6-12(27-28-13)24-16-14(19)17(29(4)33(5,30)31)26-18(25-16)23-10(3)15-21-7-11(20)8-22-15/h6-10H,1-5H3,(H3,23,24,25,26,27,28)/t10-/m0/s1
InChIKeyBXNTVIBXUCVBBX-JTQLQIEISA-N
MW499.96 g/mol
LogP2.88
Rot. Bonds9

About N-[5-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]-N-methylmethanesulfonamide

N-[5-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]-N-methylmethanesulfonamide (PubChem CID 66624273) has the molecular formula C18H23ClFN9O3S and a molecular weight of 499.96 g/mol. Its IUPAC name is N-[5-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]-N-methylmethanesulfonamide
PubChem CID66624273
Molecular FormulaC18H23ClFN9O3S
Molecular Weight499.96 g/mol
Exact Mass499.13
IUPAC NameN-[5-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]-N-methylmethanesulfonamide
SMILESCC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N(C)S(C)(=O)=O)c2Cl)[nH]n1
InChIInChI=1S/C18H23ClFN9O3S/c1-9(2)32-13-6-12(27-28-13)24-16-14(19)17(29(4)33(5,30)31)26-18(25-16)23-10(3)15-21-7-11(20)8-22-15/h6-10H,1-5H3,(H3,23,24,25,26,27,28)/t10-/m0/s1
InChIKeyBXNTVIBXUCVBBX-JTQLQIEISA-N
XLogP2.88
TPSA150.91 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.96
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[5-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]-N-methylmethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[5-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]-N-methylmethanesulfonamide (CID 66624273) is N-[5-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[5-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[5-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]-N-methylmethanesulfonamide is CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N(C)S(C)(=O)=O)c2Cl)[nH]n1.
What is the InChIKey of N-[5-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]-N-methylmethanesulfonamide?
The InChIKey is BXNTVIBXUCVBBX-JTQLQIEISA-N. The full InChI is InChI=1S/C18H23ClFN9O3S/c1-9(2)32-13-6-12(27-28-13)24-16-14(19)17(29(4)33(5,30)31)26-18(25-16)23-10(3)15-21-7-11(20)8-22-15/h6-10H,1-5H3,(H3,23,24,25,26,27,28)/t10-/m0/s1.
What are the key properties of N-[5-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]-N-methylmethanesulfonamide?
N-[5-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]-N-methylmethanesulfonamide has a molecular weight of 499.96 g/mol, XLogP of 2.88, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 66624273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).