N-[3-[[5-fluoro-2-[[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C22H24FN7O2 — CID 44595547

IUPACN-[3-[[5-fluoro-2-[[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N(C)CCOC)nc3)ncc2F)c1
InChIInChI=1S/C22H24FN7O2/c1-4-20(31)26-15-6-5-7-16(12-15)27-21-18(23)14-25-22(29-21)28-17-8-9-19(24-13-17)30(2)10-11-32-3/h4-9,12-14H,1,10-11H2,2-3H3,(H,26,31)(H2,25,27,28,29)
InChIKeyNFSNTHIPBLRXCV-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.70
Rot. Bonds10

About N-[3-[[5-fluoro-2-[[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[5-fluoro-2-[[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 44595547) has the molecular formula C22H24FN7O2 and a molecular weight of 437.48 g/mol. Its IUPAC name is N-[3-[[5-fluoro-2-[[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-fluoro-2-[[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID44595547
Molecular FormulaC22H24FN7O2
Molecular Weight437.48 g/mol
Exact Mass437.20
IUPAC NameN-[3-[[5-fluoro-2-[[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N(C)CCOC)nc3)ncc2F)c1
InChIInChI=1S/C22H24FN7O2/c1-4-20(31)26-15-6-5-7-16(12-15)27-21-18(23)14-25-22(29-21)28-17-8-9-19(24-13-17)30(2)10-11-32-3/h4-9,12-14H,1,10-11H2,2-3H3,(H,26,31)(H2,25,27,28,29)
InChIKeyNFSNTHIPBLRXCV-UHFFFAOYSA-N
XLogP3.70
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-fluoro-2-[[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-fluoro-2-[[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 44595547) is N-[3-[[5-fluoro-2-[[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-fluoro-2-[[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-fluoro-2-[[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N(C)CCOC)nc3)ncc2F)c1.
What is the InChIKey of N-[3-[[5-fluoro-2-[[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is NFSNTHIPBLRXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O2/c1-4-20(31)26-15-6-5-7-16(12-15)27-21-18(23)14-25-22(29-21)28-17-8-9-19(24-13-17)30(2)10-11-32-3/h4-9,12-14H,1,10-11H2,2-3H3,(H,26,31)(H2,25,27,28,29).
What are the key properties of N-[3-[[5-fluoro-2-[[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[5-fluoro-2-[[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 437.48 g/mol, XLogP of 3.70, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-fluoro-2-[[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 44595547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).